N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[methyl(propanoyl)amino]propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one
C101H131FN12O8S8 — CID 159951459
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[methyl(propanoyl)amino]propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one
SMILESCCC(=O)N(C)CCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2.CCC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(F)ccc3s1)CCNC2.CCC(C)CCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)CCNC2.CCCCOCCOCCOCCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2
InChIInChI=1S/C31H46N4O4S2.C24H30N4O2S2.C23H27FN2OS2.C23H28N2OS2/c1-4-5-16-37-18-20-39-21-19-38-17-8-13-32-14-11-28(36)34-31-29(30-33-25-9-6-7-10-26(25)40-30)24-12-15-35(23(2)3)22-27(24)41-31;1-5-21(30)27(4)12-11-20(29)26-24-22(23-25-17-8-6-7-9-18(17)31-23)16-10-13-28(15(2)3)14-19(16)32-24;1-3-14(2)5-4-6-16(27)12-20-22(17-9-10-25-13-21(17)28-20)23-26-18-11-15(24)7-8-19(18)29-23;1-3-15(2)7-6-8-16(26)13-20-22(17-11-12-24-14-21(17)27-20)23-25-18-9-4-5-10-19(18)28-23/h6-7,9-10,23,32H,4-5,8,11-22H2,1-3H3,(H,34,36);6-9,15H,5,10-14H2,1-4H3,(H,26,29);7-8,11,14,25H,3-6,9-10,12-13H2,1-2H3;4-5,9-10,15,24H,3,6-8,11-14H2,1-2H3
InChIKeyOCDZMCMYKWHJIU-UHFFFAOYSA-N
MW1916.77 g/mol
LogP23.07
Rot. Bonds42
About N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[methyl(propanoyl)amino]propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one
N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[methyl(propanoyl)amino]propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one (PubChem CID 159951459) has the molecular formula C101H131FN12O8S8 and a molecular weight of 1916.77 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[methyl(propanoyl)amino]propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one.
Molecular Properties
| Compound Name | N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[methyl(propanoyl)amino]propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one |
|---|---|
| PubChem CID | 159951459 |
| Molecular Formula | C101H131FN12O8S8 |
| Molecular Weight | 1916.77 g/mol |
| Exact Mass | 1914.80 |
| IUPAC Name | N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[methyl(propanoyl)amino]propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one |
| SMILES | CCC(=O)N(C)CCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2.CCC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(F)ccc3s1)CCNC2.CCC(C)CCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)CCNC2.CCCCOCCOCCOCCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2 |
| InChI | InChI=1S/C31H46N4O4S2.C24H30N4O2S2.C23H27FN2OS2.C23H28N2OS2/c1-4-5-16-37-18-20-39-21-19-38-17-8-13-32-14-11-28(36)34-31-29(30-33-25-9-6-7-10-26(25)40-30)24-12-15-35(23(2)3)22-27(24)41-31;1-5-21(30)27(4)12-11-20(29)26-24-22(23-25-17-8-6-7-9-18(17)31-23)16-10-13-28(15(2)3)14-19(16)32-24;1-3-14(2)5-4-6-16(27)12-20-22(17-9-10-25-13-21(17)28-20)23-26-18-11-15(24)7-8-19(18)29-23;1-3-15(2)7-6-8-16(26)13-20-22(17-11-12-24-14-21(17)27-20)23-25-18-9-4-5-10-19(18)28-23/h6-7,9-10,23,32H,4-5,8,11-22H2,1-3H3,(H,34,36);6-9,15H,5,10-14H2,1-4H3,(H,26,29);7-8,11,14,25H,3-6,9-10,12-13H2,1-2H3;4-5,9-10,15,24H,3,6-8,11-14H2,1-2H3 |
| InChIKey | OCDZMCMYKWHJIU-UHFFFAOYSA-N |
| XLogP | 23.07 |
| TPSA | 234.47 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 130 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1916.77 |
| LogP ≤ 5 | 23.07 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 25 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[methyl(propanoyl)amino]propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[methyl(propanoyl)amino]propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one (CID 159951459) is N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[methyl(propanoyl)amino]propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[methyl(propanoyl)amino]propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[methyl(propanoyl)amino]propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one is CCC(=O)N(C)CCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2.CCC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(F)ccc3s1)CCNC2.CCC(C)CCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)CCNC2.CCCCOCCOCCOCCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[methyl(propanoyl)amino]propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one?
The InChIKey is OCDZMCMYKWHJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O4S2.C24H30N4O2S2.C23H27FN2OS2.C23H28N2OS2/c1-4-5-16-37-18-20-39-21-19-38-17-8-13-32-14-11-28(36)34-31-29(30-33-25-9-6-7-10-26(25)40-30)24-12-15-35(23(2)3)22-27(24)41-31;1-5-21(30)27(4)12-11-20(29)26-24-22(23-25-17-8-6-7-9-18(17)31-23)16-10-13-28(15(2)3)14-19(16)32-24;1-3-14(2)5-4-6-16(27)12-20-22(17-9-10-25-13-21(17)28-20)23-26-18-11-15(24)7-8-19(18)29-23;1-3-15(2)7-6-8-16(26)13-20-22(17-11-12-24-14-21(17)27-20)23-25-18-9-4-5-10-19(18)28-23/h6-7,9-10,23,32H,4-5,8,11-22H2,1-3H3,(H,34,36);6-9,15H,5,10-14H2,1-4H3,(H,26,29);7-8,11,14,25H,3-6,9-10,12-13H2,1-2H3;4-5,9-10,15,24H,3,6-8,11-14H2,1-2H3.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[methyl(propanoyl)amino]propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one?
N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[methyl(propanoyl)amino]propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one has a molecular weight of 1916.77 g/mol, XLogP of 23.07, 42 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[methyl(propanoyl)amino]propanamide;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one is sourced from PubChem (CID 159951459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 159951459 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.