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

C22H21ClN6OS — CID 90413478

IUPAC(3R)-N-[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-c2ccc3ncn(Cc4cscn4)c3c2)c(Cl)cn1)[C@@H]1CCCNC1
InChIInChI=1S/C22H21ClN6OS/c23-18-9-25-21(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/h3-4,6-7,9,11-13,15,24H,1-2,5,8,10H2,(H,25,28,30)/t15-/m1/s1
InChIKeyUSMKBYOKAIMFFU-OAHLLOKOSA-N
MW452.97 g/mol
LogP4.19
Rot. Bonds5

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

(3R)-N-[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 90413478) has the molecular formula C22H21ClN6OS and a molecular weight of 452.97 g/mol. Its IUPAC name is (3R)-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-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
PubChem CID90413478
Molecular FormulaC22H21ClN6OS
Molecular Weight452.97 g/mol
Exact Mass452.12
IUPAC Name(3R)-N-[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-c2ccc3ncn(Cc4cscn4)c3c2)c(Cl)cn1)[C@@H]1CCCNC1
InChIInChI=1S/C22H21ClN6OS/c23-18-9-25-21(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/h3-4,6-7,9,11-13,15,24H,1-2,5,8,10H2,(H,25,28,30)/t15-/m1/s1
InChIKeyUSMKBYOKAIMFFU-OAHLLOKOSA-N
XLogP4.19
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.97
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-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-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide (CID 90413478) is (3R)-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-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide is O=C(Nc1cc(-c2ccc3ncn(Cc4cscn4)c3c2)c(Cl)cn1)[C@@H]1CCCNC1.
What is the InChIKey of (3R)-N-[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
The InChIKey is USMKBYOKAIMFFU-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H21ClN6OS/c23-18-9-25-21(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/h3-4,6-7,9,11-13,15,24H,1-2,5,8,10H2,(H,25,28,30)/t15-/m1/s1.
What are the key properties of (3R)-N-[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
(3R)-N-[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 452.97 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 90413478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).