7-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carboxamide

C20H22N4OS — CID 146412655

IUPAC7-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carboxamide
SMILESCNC(=O)c1ccc2c(n1)CCN([C@@H](C)c1ccc3scnc3c1)CC2
InChIInChI=1S/C20H22N4OS/c1-13(15-4-6-19-18(11-15)22-12-26-19)24-9-7-14-3-5-17(20(25)21-2)23-16(14)8-10-24/h3-6,11-13H,7-10H2,1-2H3,(H,21,25)/t13-/m0/s1
InChIKeyIGADLHRQDKNMNP-ZDUSSCGKSA-N
MW366.49 g/mol
LogP3.21
Rot. Bonds3

About 7-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carboxamide

7-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carboxamide (PubChem CID 146412655) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 7-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carboxamide.

Molecular Properties

Compound Name7-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carboxamide
PubChem CID146412655
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name7-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carboxamide
SMILESCNC(=O)c1ccc2c(n1)CCN([C@@H](C)c1ccc3scnc3c1)CC2
InChIInChI=1S/C20H22N4OS/c1-13(15-4-6-19-18(11-15)22-12-26-19)24-9-7-14-3-5-17(20(25)21-2)23-16(14)8-10-24/h3-6,11-13H,7-10H2,1-2H3,(H,21,25)/t13-/m0/s1
InChIKeyIGADLHRQDKNMNP-ZDUSSCGKSA-N
XLogP3.21
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carboxamide?
The IUPAC name of 7-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carboxamide (CID 146412655) is 7-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carboxamide.
What is the SMILES notation for 7-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carboxamide?
The canonical SMILES for 7-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carboxamide is CNC(=O)c1ccc2c(n1)CCN([C@@H](C)c1ccc3scnc3c1)CC2.
What is the InChIKey of 7-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carboxamide?
The InChIKey is IGADLHRQDKNMNP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-13(15-4-6-19-18(11-15)22-12-26-19)24-9-7-14-3-5-17(20(25)21-2)23-16(14)8-10-24/h3-6,11-13H,7-10H2,1-2H3,(H,21,25)/t13-/m0/s1.
What are the key properties of 7-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carboxamide?
7-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carboxamide has a molecular weight of 366.49 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carboxamide is sourced from PubChem (CID 146412655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).