(1'S,5'R)-N-(1H-benzimidazol-2-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide

C18H21N3OS2 — CID 25438128

IUPAC(1'S,5'R)-N-(1H-benzimidazol-2-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide
SMILESO=C(Nc1nc2ccccc2[nH]1)C1C[C@H]2CC[C@@H](C1)C21SCCS1
InChIInChI=1S/C18H21N3OS2/c22-16(21-17-19-14-3-1-2-4-15(14)20-17)11-9-12-5-6-13(10-11)18(12)23-7-8-24-18/h1-4,11-13H,5-10H2,(H2,19,20,21,22)/t11?,12-,13+
InChIKeyWOZDLMDNVBIXSE-YHWZYXNKSA-N
MW359.52 g/mol
LogP4.11
Rot. Bonds2

About (1'S,5'R)-N-(1H-benzimidazol-2-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide

(1'S,5'R)-N-(1H-benzimidazol-2-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide (PubChem CID 25438128) has the molecular formula C18H21N3OS2 and a molecular weight of 359.52 g/mol. Its IUPAC name is (1'S,5'R)-N-(1H-benzimidazol-2-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide.

Molecular Properties

Compound Name(1'S,5'R)-N-(1H-benzimidazol-2-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide
PubChem CID25438128
Molecular FormulaC18H21N3OS2
Molecular Weight359.52 g/mol
Exact Mass359.11
IUPAC Name(1'S,5'R)-N-(1H-benzimidazol-2-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide
SMILESO=C(Nc1nc2ccccc2[nH]1)C1C[C@H]2CC[C@@H](C1)C21SCCS1
InChIInChI=1S/C18H21N3OS2/c22-16(21-17-19-14-3-1-2-4-15(14)20-17)11-9-12-5-6-13(10-11)18(12)23-7-8-24-18/h1-4,11-13H,5-10H2,(H2,19,20,21,22)/t11?,12-,13+
InChIKeyWOZDLMDNVBIXSE-YHWZYXNKSA-N
XLogP4.11
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 112528043
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N-(1H-benzimidazol-2-yl)-1,1-dioxothiolane-3-carboxamide
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N-(1H-benzimidazol-2-yl)-4-butylcyclohexane-1-carboxamide
CID 110493118
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N-(1H-benzimidazol-2-yl)-1-methyl-2-oxopiperidine-4-carboxamide
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N-(1H-benzimidazol-2-yl)-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (1'S,5'R)-N-(1H-benzimidazol-2-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide?
The IUPAC name of (1'S,5'R)-N-(1H-benzimidazol-2-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide (CID 25438128) is (1'S,5'R)-N-(1H-benzimidazol-2-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide.
What is the SMILES notation for (1'S,5'R)-N-(1H-benzimidazol-2-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide?
The canonical SMILES for (1'S,5'R)-N-(1H-benzimidazol-2-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide is O=C(Nc1nc2ccccc2[nH]1)C1C[C@H]2CC[C@@H](C1)C21SCCS1.
What is the InChIKey of (1'S,5'R)-N-(1H-benzimidazol-2-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide?
The InChIKey is WOZDLMDNVBIXSE-YHWZYXNKSA-N. The full InChI is InChI=1S/C18H21N3OS2/c22-16(21-17-19-14-3-1-2-4-15(14)20-17)11-9-12-5-6-13(10-11)18(12)23-7-8-24-18/h1-4,11-13H,5-10H2,(H2,19,20,21,22)/t11?,12-,13+.
What are the key properties of (1'S,5'R)-N-(1H-benzimidazol-2-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide?
(1'S,5'R)-N-(1H-benzimidazol-2-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide has a molecular weight of 359.52 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,5'R)-N-(1H-benzimidazol-2-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide is sourced from PubChem (CID 25438128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).