3-(1H-benzimidazol-2-yl)-N-[3-[3-(1,3-benzothiazol-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]pyridine-2-carboxamide

C32H24N6O2S — CID 175705888

IUPAC3-(1H-benzimidazol-2-yl)-N-[3-[3-(1,3-benzothiazol-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]pyridine-2-carboxamide
SMILESO=C(NC1C2CN(C(=O)c3cccc(-c4nc5ccccc5s4)c3)CC21)c1ncccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C32H24N6O2S/c39-30(28-20(9-6-14-33-28)29-34-23-10-1-2-11-24(23)35-29)37-27-21-16-38(17-22(21)27)32(40)19-8-5-7-18(15-19)31-36-25-12-3-4-13-26(25)41-31/h1-15,21-22,27H,16-17H2,(H,34,35)(H,37,39)
InChIKeyNOXOSTGIICQCJM-UHFFFAOYSA-N
MW556.65 g/mol
LogP5.40
Rot. Bonds5

About 3-(1H-benzimidazol-2-yl)-N-[3-[3-(1,3-benzothiazol-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]pyridine-2-carboxamide

3-(1H-benzimidazol-2-yl)-N-[3-[3-(1,3-benzothiazol-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]pyridine-2-carboxamide (PubChem CID 175705888) has the molecular formula C32H24N6O2S and a molecular weight of 556.65 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[3-[3-(1,3-benzothiazol-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-N-[3-[3-(1,3-benzothiazol-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]pyridine-2-carboxamide
PubChem CID175705888
Molecular FormulaC32H24N6O2S
Molecular Weight556.65 g/mol
Exact Mass556.17
IUPAC Name3-(1H-benzimidazol-2-yl)-N-[3-[3-(1,3-benzothiazol-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]pyridine-2-carboxamide
SMILESO=C(NC1C2CN(C(=O)c3cccc(-c4nc5ccccc5s4)c3)CC21)c1ncccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C32H24N6O2S/c39-30(28-20(9-6-14-33-28)29-34-23-10-1-2-11-24(23)35-29)37-27-21-16-38(17-22(21)27)32(40)19-8-5-7-18(15-19)31-36-25-12-3-4-13-26(25)41-31/h1-15,21-22,27H,16-17H2,(H,34,35)(H,37,39)
InChIKeyNOXOSTGIICQCJM-UHFFFAOYSA-N
XLogP5.40
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.65
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(1H-benzimidazol-2-yl)-N-[3-[3-(1,3-benzothiazol-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[3-[3-(1,3-benzothiazol-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]pyridine-2-carboxamide?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[3-[3-(1,3-benzothiazol-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]pyridine-2-carboxamide (CID 175705888) is 3-(1H-benzimidazol-2-yl)-N-[3-[3-(1,3-benzothiazol-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[3-[3-(1,3-benzothiazol-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[3-[3-(1,3-benzothiazol-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]pyridine-2-carboxamide is O=C(NC1C2CN(C(=O)c3cccc(-c4nc5ccccc5s4)c3)CC21)c1ncccc1-c1nc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[3-[3-(1,3-benzothiazol-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]pyridine-2-carboxamide?
The InChIKey is NOXOSTGIICQCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N6O2S/c39-30(28-20(9-6-14-33-28)29-34-23-10-1-2-11-24(23)35-29)37-27-21-16-38(17-22(21)27)32(40)19-8-5-7-18(15-19)31-36-25-12-3-4-13-26(25)41-31/h1-15,21-22,27H,16-17H2,(H,34,35)(H,37,39).
What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[3-[3-(1,3-benzothiazol-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]pyridine-2-carboxamide?
3-(1H-benzimidazol-2-yl)-N-[3-[3-(1,3-benzothiazol-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]pyridine-2-carboxamide has a molecular weight of 556.65 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-N-[3-[3-(1,3-benzothiazol-2-yl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 175705888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).