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

C22H28N4O2S2 — CID 155510473

IUPACN-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@H](C)N[C@@H]2C
InChIInChI=1S/C22H28N4O2S2/c1-13-12-15-19(21-25-16-6-4-5-7-17(16)29-21)22(30-20(15)14(2)24-13)26-18(27)8-9-23-10-11-28-3/h4-7,13-14,23-24H,8-12H2,1-3H3,(H,26,27)/t13-,14+/m0/s1
InChIKeyVFCOQWDSMKTDCV-UONOGXRCSA-N
MW444.63 g/mol
LogP4.18
Rot. Bonds8

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

N-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (PubChem CID 155510473) has the molecular formula C22H28N4O2S2 and a molecular weight of 444.63 g/mol. Its IUPAC name is N-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide.

Molecular Properties

Compound NameN-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
PubChem CID155510473
Molecular FormulaC22H28N4O2S2
Molecular Weight444.63 g/mol
Exact Mass444.17
IUPAC NameN-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@H](C)N[C@@H]2C
InChIInChI=1S/C22H28N4O2S2/c1-13-12-15-19(21-25-16-6-4-5-7-17(16)29-21)22(30-20(15)14(2)24-13)26-18(27)8-9-23-10-11-28-3/h4-7,13-14,23-24H,8-12H2,1-3H3,(H,26,27)/t13-,14+/m0/s1
InChIKeyVFCOQWDSMKTDCV-UONOGXRCSA-N
XLogP4.18
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The IUPAC name of N-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (CID 155510473) is N-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide.
What is the SMILES notation for N-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The canonical SMILES for N-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide is COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@H](C)N[C@@H]2C.
What is the InChIKey of N-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The InChIKey is VFCOQWDSMKTDCV-UONOGXRCSA-N. The full InChI is InChI=1S/C22H28N4O2S2/c1-13-12-15-19(21-25-16-6-4-5-7-17(16)29-21)22(30-20(15)14(2)24-13)26-18(27)8-9-23-10-11-28-3/h4-7,13-14,23-24H,8-12H2,1-3H3,(H,26,27)/t13-,14+/m0/s1.
What are the key properties of N-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
N-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-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 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide is sourced from PubChem (CID 155510473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).