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

C23H22ClN5OS — CID 90415327

IUPAC(3R)-N-[5-chloro-4-[3-(thiophen-2-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-c2ccc3ncn(Cc4cccs4)c3c2)c(Cl)cn1)[C@@H]1CCCNC1
InChIInChI=1S/C23H22ClN5OS/c24-19-12-26-22(28-23(30)16-3-1-7-25-11-16)10-18(19)15-5-6-20-21(9-15)29(14-27-20)13-17-4-2-8-31-17/h2,4-6,8-10,12,14,16,25H,1,3,7,11,13H2,(H,26,28,30)/t16-/m1/s1
InChIKeyHGOMUEBMPLDRCM-MRXNPFEDSA-N
MW451.98 g/mol
LogP4.80
Rot. Bonds5

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

(3R)-N-[5-chloro-4-[3-(thiophen-2-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 90415327) has the molecular formula C23H22ClN5OS and a molecular weight of 451.98 g/mol. Its IUPAC name is (3R)-N-[5-chloro-4-[3-(thiophen-2-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[5-chloro-4-[3-(thiophen-2-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
PubChem CID90415327
Molecular FormulaC23H22ClN5OS
Molecular Weight451.98 g/mol
Exact Mass451.12
IUPAC Name(3R)-N-[5-chloro-4-[3-(thiophen-2-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-c2ccc3ncn(Cc4cccs4)c3c2)c(Cl)cn1)[C@@H]1CCCNC1
InChIInChI=1S/C23H22ClN5OS/c24-19-12-26-22(28-23(30)16-3-1-7-25-11-16)10-18(19)15-5-6-20-21(9-15)29(14-27-20)13-17-4-2-8-31-17/h2,4-6,8-10,12,14,16,25H,1,3,7,11,13H2,(H,26,28,30)/t16-/m1/s1
InChIKeyHGOMUEBMPLDRCM-MRXNPFEDSA-N
XLogP4.80
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-chloro-4-[3-(thiophen-2-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[5-chloro-4-[3-(thiophen-2-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide (CID 90415327) is (3R)-N-[5-chloro-4-[3-(thiophen-2-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[5-chloro-4-[3-(thiophen-2-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[5-chloro-4-[3-(thiophen-2-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide is O=C(Nc1cc(-c2ccc3ncn(Cc4cccs4)c3c2)c(Cl)cn1)[C@@H]1CCCNC1.
What is the InChIKey of (3R)-N-[5-chloro-4-[3-(thiophen-2-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
The InChIKey is HGOMUEBMPLDRCM-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22ClN5OS/c24-19-12-26-22(28-23(30)16-3-1-7-25-11-16)10-18(19)15-5-6-20-21(9-15)29(14-27-20)13-17-4-2-8-31-17/h2,4-6,8-10,12,14,16,25H,1,3,7,11,13H2,(H,26,28,30)/t16-/m1/s1.
What are the key properties of (3R)-N-[5-chloro-4-[3-(thiophen-2-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
(3R)-N-[5-chloro-4-[3-(thiophen-2-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 451.98 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[5-chloro-4-[3-(thiophen-2-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 90415327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).