(1'R,5'S)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide

C23H29N3OS2 — CID 26647008

IUPAC(1'R,5'S)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide
SMILESO=C(Nc1ccc2c(c1)nc1n2CCCCC1)C1C[C@H]2CC[C@@H](C1)C21SCCS1
InChIInChI=1S/C23H29N3OS2/c27-22(15-12-16-5-6-17(13-15)23(16)28-10-11-29-23)24-18-7-8-20-19(14-18)25-21-4-2-1-3-9-26(20)21/h7-8,14-17H,1-6,9-13H2,(H,24,27)/t15?,16-,17+
InChIKeyQYHYPCXYCGLSCY-ALOPSCKCSA-N
MW427.64 g/mol
LogP5.31
Rot. Bonds2

About (1'R,5'S)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide

(1'R,5'S)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide (PubChem CID 26647008) has the molecular formula C23H29N3OS2 and a molecular weight of 427.64 g/mol. Its IUPAC name is (1'R,5'S)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide.

Molecular Properties

Compound Name(1'R,5'S)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide
PubChem CID26647008
Molecular FormulaC23H29N3OS2
Molecular Weight427.64 g/mol
Exact Mass427.18
IUPAC Name(1'R,5'S)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide
SMILESO=C(Nc1ccc2c(c1)nc1n2CCCCC1)C1C[C@H]2CC[C@@H](C1)C21SCCS1
InChIInChI=1S/C23H29N3OS2/c27-22(15-12-16-5-6-17(13-15)23(16)28-10-11-29-23)24-18-7-8-20-19(14-18)25-21-4-2-1-3-9-26(20)21/h7-8,14-17H,1-6,9-13H2,(H,24,27)/t15?,16-,17+
InChIKeyQYHYPCXYCGLSCY-ALOPSCKCSA-N
XLogP5.31
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.64
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1'R,5'S)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide with MolForge

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Related Compounds

N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)piperidine-3-carboxamide;dihydrochloride
CID 119829247
(1R,2R,3S,4R)-3-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100842869
2-methylsulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
CID 17434505
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-(methylamino)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide;hydrochloride
CID 120703565
1-(1,3-benzoxazol-2-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)piperidine-4-carboxamide
CID 16596057
2-bromo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
CID 40704476
(2S)-2-cyano-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[2.4]heptane-2-carboxamide
CID 129347182
(1'S,5'R)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide
CID 26002265
4-(aminomethyl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)oxane-4-carboxamide
CID 120937859
2-(benzotriazol-1-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
CID 17452731
2-(3,4-difluorophenyl)sulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
CID 18278427

Frequently Asked Questions

What is the IUPAC name of (1'R,5'S)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide?
The IUPAC name of (1'R,5'S)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide (CID 26647008) is (1'R,5'S)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide.
What is the SMILES notation for (1'R,5'S)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide?
The canonical SMILES for (1'R,5'S)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide is O=C(Nc1ccc2c(c1)nc1n2CCCCC1)C1C[C@H]2CC[C@@H](C1)C21SCCS1.
What is the InChIKey of (1'R,5'S)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide?
The InChIKey is QYHYPCXYCGLSCY-ALOPSCKCSA-N. The full InChI is InChI=1S/C23H29N3OS2/c27-22(15-12-16-5-6-17(13-15)23(16)28-10-11-29-23)24-18-7-8-20-19(14-18)25-21-4-2-1-3-9-26(20)21/h7-8,14-17H,1-6,9-13H2,(H,24,27)/t15?,16-,17+.
What are the key properties of (1'R,5'S)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide?
(1'R,5'S)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide has a molecular weight of 427.64 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5'S)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide is sourced from PubChem (CID 26647008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).