N-[3-(4-ethyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide

C22H28N4O2S2 — CID 155548377

IUPACN-[3-(4-ethyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
SMILESCCc1cccc2sc(-c3c(NC(=O)CCNCCOC)sc4c3CCNC4)nc12
InChIInChI=1S/C22H28N4O2S2/c1-3-14-5-4-6-16-20(14)26-22(29-16)19-15-7-9-24-13-17(15)30-21(19)25-18(27)8-10-23-11-12-28-2/h4-6,23-24H,3,7-13H2,1-2H3,(H,25,27)
InChIKeyIVYHIXCAIDHNKB-UHFFFAOYSA-N
MW444.63 g/mol
LogP3.80
Rot. Bonds9

About N-[3-(4-ethyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide

N-[3-(4-ethyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (PubChem CID 155548377) has the molecular formula C22H28N4O2S2 and a molecular weight of 444.63 g/mol. Its IUPAC name is N-[3-(4-ethyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide.

Molecular Properties

Compound NameN-[3-(4-ethyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
PubChem CID155548377
Molecular FormulaC22H28N4O2S2
Molecular Weight444.63 g/mol
Exact Mass444.17
IUPAC NameN-[3-(4-ethyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
SMILESCCc1cccc2sc(-c3c(NC(=O)CCNCCOC)sc4c3CCNC4)nc12
InChIInChI=1S/C22H28N4O2S2/c1-3-14-5-4-6-16-20(14)26-22(29-16)19-15-7-9-24-13-17(15)30-21(19)25-18(27)8-10-23-11-12-28-2/h4-6,23-24H,3,7-13H2,1-2H3,(H,25,27)
InChIKeyIVYHIXCAIDHNKB-UHFFFAOYSA-N
XLogP3.80
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The IUPAC name of N-[3-(4-ethyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (CID 155548377) is N-[3-(4-ethyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide.
What is the SMILES notation for N-[3-(4-ethyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The canonical SMILES for N-[3-(4-ethyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide is CCc1cccc2sc(-c3c(NC(=O)CCNCCOC)sc4c3CCNC4)nc12.
What is the InChIKey of N-[3-(4-ethyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The InChIKey is IVYHIXCAIDHNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S2/c1-3-14-5-4-6-16-20(14)26-22(29-16)19-15-7-9-24-13-17(15)30-21(19)25-18(27)8-10-23-11-12-28-2/h4-6,23-24H,3,7-13H2,1-2H3,(H,25,27).
What are the key properties of N-[3-(4-ethyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
N-[3-(4-ethyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide has a molecular weight of 444.63 g/mol, XLogP of 3.80, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide is sourced from PubChem (CID 155548377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).