2-methylsulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide

C15H19N3OS — CID 17434505

IUPAC2-methylsulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
SMILESCSCC(=O)Nc1ccc2c(c1)nc1n2CCCCC1
InChIInChI=1S/C15H19N3OS/c1-20-10-15(19)16-11-6-7-13-12(9-11)17-14-5-3-2-4-8-18(13)14/h6-7,9H,2-5,8,10H2,1H3,(H,16,19)
InChIKeyKXJXGBHSHWJQIT-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.06
Rot. Bonds3

About 2-methylsulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide

2-methylsulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide (PubChem CID 17434505) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-methylsulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
PubChem CID17434505
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name2-methylsulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
SMILESCSCC(=O)Nc1ccc2c(c1)nc1n2CCCCC1
InChIInChI=1S/C15H19N3OS/c1-20-10-15(19)16-11-6-7-13-12(9-11)17-14-5-3-2-4-8-18(13)14/h6-7,9H,2-5,8,10H2,1H3,(H,16,19)
InChIKeyKXJXGBHSHWJQIT-UHFFFAOYSA-N
XLogP3.06
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(methylamino)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide;hydrochloride
CID 120703565
2-(3,4-difluorophenyl)sulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
CID 18278427
2-(benzotriazol-1-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
CID 17452731
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
CID 119829292
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
CID 34212590
(2S)-2-amino-4-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)pentanamide;dihydrochloride
CID 119829323
4-methyl-4-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoylamino)pentanoic acid
CID 122074288
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
CID 18227851
2-bromo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
CID 40704476
5-amino-2-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
CID 120639719
2-methylsulfonyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
CID 18083676
4-(aminomethyl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)oxane-4-carboxamide
CID 120937859

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide?
The IUPAC name of 2-methylsulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide (CID 17434505) is 2-methylsulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide.
What is the SMILES notation for 2-methylsulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide?
The canonical SMILES for 2-methylsulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide is CSCC(=O)Nc1ccc2c(c1)nc1n2CCCCC1.
What is the InChIKey of 2-methylsulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide?
The InChIKey is KXJXGBHSHWJQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-20-10-15(19)16-11-6-7-13-12(9-11)17-14-5-3-2-4-8-18(13)14/h6-7,9H,2-5,8,10H2,1H3,(H,16,19).
What are the key properties of 2-methylsulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide?
2-methylsulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide has a molecular weight of 289.40 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide is sourced from PubChem (CID 17434505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).