(1S,5R)-N-[2-(6-chloro-1H-benzimidazol-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

C16H19ClN4O — CID 86293127

IUPAC(1S,5R)-N-[2-(6-chloro-1H-benzimidazol-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC(C)(NC(=O)C1[C@H]2CNC[C@@H]12)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C16H19ClN4O/c1-16(2,21-14(22)13-9-6-18-7-10(9)13)15-19-11-4-3-8(17)5-12(11)20-15/h3-5,9-10,13,18H,6-7H2,1-2H3,(H,19,20)(H,21,22)/t9-,10+,13?
InChIKeyJMLKTWMDMDGNQX-HWYHXSKPSA-N
MW318.81 g/mol
LogP2.03
Rot. Bonds3

About (1S,5R)-N-[2-(6-chloro-1H-benzimidazol-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

(1S,5R)-N-[2-(6-chloro-1H-benzimidazol-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 86293127) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is (1S,5R)-N-[2-(6-chloro-1H-benzimidazol-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R)-N-[2-(6-chloro-1H-benzimidazol-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID86293127
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name(1S,5R)-N-[2-(6-chloro-1H-benzimidazol-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC(C)(NC(=O)C1[C@H]2CNC[C@@H]12)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C16H19ClN4O/c1-16(2,21-14(22)13-9-6-18-7-10(9)13)15-19-11-4-3-8(17)5-12(11)20-15/h3-5,9-10,13,18H,6-7H2,1-2H3,(H,19,20)(H,21,22)/t9-,10+,13?
InChIKeyJMLKTWMDMDGNQX-HWYHXSKPSA-N
XLogP2.03
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-[2-(6-chloro-1H-benzimidazol-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of (1S,5R)-N-[2-(6-chloro-1H-benzimidazol-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 86293127) is (1S,5R)-N-[2-(6-chloro-1H-benzimidazol-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for (1S,5R)-N-[2-(6-chloro-1H-benzimidazol-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for (1S,5R)-N-[2-(6-chloro-1H-benzimidazol-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is CC(C)(NC(=O)C1[C@H]2CNC[C@@H]12)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of (1S,5R)-N-[2-(6-chloro-1H-benzimidazol-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is JMLKTWMDMDGNQX-HWYHXSKPSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-16(2,21-14(22)13-9-6-18-7-10(9)13)15-19-11-4-3-8(17)5-12(11)20-15/h3-5,9-10,13,18H,6-7H2,1-2H3,(H,19,20)(H,21,22)/t9-,10+,13?.
What are the key properties of (1S,5R)-N-[2-(6-chloro-1H-benzimidazol-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
(1S,5R)-N-[2-(6-chloro-1H-benzimidazol-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 318.81 g/mol, XLogP of 2.03, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-[2-(6-chloro-1H-benzimidazol-2-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 86293127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).