(3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide;N-[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide

C44H42Cl2N12O2S2 — CID 90414253

IUPAC(3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide;N-[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-c2ccc3c(c2)ncn3Cc2cscn2)c(Cl)cn1)[C@@H]1CCCNC1.O=C(Nc1cc(-c2ccc3ncn(Cc4cscn4)c3c2)c(Cl)cn1)C1CCCNC1
InChIInChI=1S/2C22H21ClN6OS/c23-18-9-25-21(28-22(30)15-2-1-5-24-8-15)7-17(18)14-3-4-20-19(6-14)26-12-29(20)10-16-11-31-13-27-16;23-18-9-25-21(28-22(30)15-2-1-5-24-8-15)7-17(18)14-3-4-19-20(6-14)29(12-26-19)10-16-11-31-13-27-16/h2*3-4,6-7,9,11-13,15,24H,1-2,5,8,10H2,(H,25,28,30)/t15-;/m1./s1
InChIKeyHUXWMMZPDQEVSL-XFULWGLBSA-N
MW905.94 g/mol
LogP8.39
Rot. Bonds10

About (3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide;N-[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide

(3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide;N-[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 90414253) has the molecular formula C44H42Cl2N12O2S2 and a molecular weight of 905.94 g/mol. Its IUPAC name is (3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide;N-[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide;N-[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
PubChem CID90414253
Molecular FormulaC44H42Cl2N12O2S2
Molecular Weight905.94 g/mol
Exact Mass904.24
IUPAC Name(3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide;N-[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-c2ccc3c(c2)ncn3Cc2cscn2)c(Cl)cn1)[C@@H]1CCCNC1.O=C(Nc1cc(-c2ccc3ncn(Cc4cscn4)c3c2)c(Cl)cn1)C1CCCNC1
InChIInChI=1S/2C22H21ClN6OS/c23-18-9-25-21(28-22(30)15-2-1-5-24-8-15)7-17(18)14-3-4-20-19(6-14)26-12-29(20)10-16-11-31-13-27-16;23-18-9-25-21(28-22(30)15-2-1-5-24-8-15)7-17(18)14-3-4-19-20(6-14)29(12-26-19)10-16-11-31-13-27-16/h2*3-4,6-7,9,11-13,15,24H,1-2,5,8,10H2,(H,25,28,30)/t15-;/m1./s1
InChIKeyHUXWMMZPDQEVSL-XFULWGLBSA-N
XLogP8.39
TPSA169.46 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.94
LogP ≤ 58.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide;N-[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[5-chloro-4-[3-[(4-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
CID 140653411
tert-butyl (3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 90414159
N-[5-chloro-4-[3-(2-pyridin-3-ylethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
CID 140653382
(3R)-N-[5-chloro-4-[3-(2-pyridin-3-ylethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
CID 86299078
(3R)-N-[5-chloro-4-[6-chloro-3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
CID 90413200
(3R)-N-[5-chloro-4-[3-[(4-hydroxy-4-methylcyclohexyl)methyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
CID 90412692
(3R)-N-[5-chloro-4-[3-[(4-methylsulfonylphenyl)methyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
CID 90416192
(3R)-N-[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]piperidine-3-carboxamide
CID 90412986
N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-3-(3-hydroxyazetidine-1-carbonyl)cyclohexane-1-carboxamide
CID 90413203
N-[5-chloro-4-[1-(quinoxalin-6-ylmethyl)-2,3-dihydroindol-6-yl]-2-pyridinyl]piperidine-3-carboxamide
CID 90412837
N-[5-chloro-4-[3-[2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
CID 140653427
(3R)-N-[5-chloro-4-[3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
CID 90413612

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide;N-[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide;N-[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide (CID 90414253) is (3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide;N-[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide;N-[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide;N-[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide is O=C(Nc1cc(-c2ccc3c(c2)ncn3Cc2cscn2)c(Cl)cn1)[C@@H]1CCCNC1.O=C(Nc1cc(-c2ccc3ncn(Cc4cscn4)c3c2)c(Cl)cn1)C1CCCNC1.
What is the InChIKey of (3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide;N-[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
The InChIKey is HUXWMMZPDQEVSL-XFULWGLBSA-N. The full InChI is InChI=1S/2C22H21ClN6OS/c23-18-9-25-21(28-22(30)15-2-1-5-24-8-15)7-17(18)14-3-4-20-19(6-14)26-12-29(20)10-16-11-31-13-27-16;23-18-9-25-21(28-22(30)15-2-1-5-24-8-15)7-17(18)14-3-4-19-20(6-14)29(12-26-19)10-16-11-31-13-27-16/h2*3-4,6-7,9,11-13,15,24H,1-2,5,8,10H2,(H,25,28,30)/t15-;/m1./s1.
What are the key properties of (3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide;N-[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
(3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide;N-[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 905.94 g/mol, XLogP of 8.39, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide;N-[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 90414253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).