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

C23H28ClN5O3S — CID 90413531

IUPAC(3R)-N-[5-chloro-4-[3-[(1,1-dihydroxythiolan-3-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-c2ccc3ncn(CC4CCS(O)(O)C4)c3c2)c(Cl)cn1)[C@@H]1CCCNC1
InChIInChI=1S/C23H28ClN5O3S/c24-19-11-26-22(28-23(30)17-2-1-6-25-10-17)9-18(19)16-3-4-20-21(8-16)29(14-27-20)12-15-5-7-33(31,32)13-15/h3-4,8-9,11,14-15,17,25,31-32H,1-2,5-7,10,12-13H2,(H,26,28,30)/t15?,17-/m1/s1
InChIKeyNWUVVJZGUZJKSK-OMOCHNIRSA-N
MW490.03 g/mol
LogP4.46
Rot. Bonds5

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

(3R)-N-[5-chloro-4-[3-[(1,1-dihydroxythiolan-3-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 90413531) has the molecular formula C23H28ClN5O3S and a molecular weight of 490.03 g/mol. Its IUPAC name is (3R)-N-[5-chloro-4-[3-[(1,1-dihydroxythiolan-3-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[5-chloro-4-[3-[(1,1-dihydroxythiolan-3-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
PubChem CID90413531
Molecular FormulaC23H28ClN5O3S
Molecular Weight490.03 g/mol
Exact Mass489.16
IUPAC Name(3R)-N-[5-chloro-4-[3-[(1,1-dihydroxythiolan-3-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-c2ccc3ncn(CC4CCS(O)(O)C4)c3c2)c(Cl)cn1)[C@@H]1CCCNC1
InChIInChI=1S/C23H28ClN5O3S/c24-19-11-26-22(28-23(30)17-2-1-6-25-10-17)9-18(19)16-3-4-20-21(8-16)29(14-27-20)12-15-5-7-33(31,32)13-15/h3-4,8-9,11,14-15,17,25,31-32H,1-2,5-7,10,12-13H2,(H,26,28,30)/t15?,17-/m1/s1
InChIKeyNWUVVJZGUZJKSK-OMOCHNIRSA-N
XLogP4.46
TPSA112.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.03
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-chloro-4-[3-[(1,1-dihydroxythiolan-3-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[5-chloro-4-[3-[(1,1-dihydroxythiolan-3-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide (CID 90413531) is (3R)-N-[5-chloro-4-[3-[(1,1-dihydroxythiolan-3-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[5-chloro-4-[3-[(1,1-dihydroxythiolan-3-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[5-chloro-4-[3-[(1,1-dihydroxythiolan-3-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide is O=C(Nc1cc(-c2ccc3ncn(CC4CCS(O)(O)C4)c3c2)c(Cl)cn1)[C@@H]1CCCNC1.
What is the InChIKey of (3R)-N-[5-chloro-4-[3-[(1,1-dihydroxythiolan-3-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
The InChIKey is NWUVVJZGUZJKSK-OMOCHNIRSA-N. The full InChI is InChI=1S/C23H28ClN5O3S/c24-19-11-26-22(28-23(30)17-2-1-6-25-10-17)9-18(19)16-3-4-20-21(8-16)29(14-27-20)12-15-5-7-33(31,32)13-15/h3-4,8-9,11,14-15,17,25,31-32H,1-2,5-7,10,12-13H2,(H,26,28,30)/t15?,17-/m1/s1.
What are the key properties of (3R)-N-[5-chloro-4-[3-[(1,1-dihydroxythiolan-3-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
(3R)-N-[5-chloro-4-[3-[(1,1-dihydroxythiolan-3-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 490.03 g/mol, XLogP of 4.46, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[5-chloro-4-[3-[(1,1-dihydroxythiolan-3-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 90413531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).