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

C24H30ClN5O3S — CID 90412861

IUPAC(3R)-N-[5-chloro-4-[3-[(1,1-dihydroxythian-4-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-c2ccc3ncn(CC4CCS(O)(O)CC4)c3c2)c(Cl)cn1)[C@@H]1CCCNC1
InChIInChI=1S/C24H30ClN5O3S/c25-20-13-27-23(29-24(31)18-2-1-7-26-12-18)11-19(20)17-3-4-21-22(10-17)30(15-28-21)14-16-5-8-34(32,33)9-6-16/h3-4,10-11,13,15-16,18,26,32-33H,1-2,5-9,12,14H2,(H,27,29,31)/t18-/m1/s1
InChIKeyBHZLXXXPOMHIGQ-GOSISDBHSA-N
MW504.06 g/mol
LogP4.85
Rot. Bonds5

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

(3R)-N-[5-chloro-4-[3-[(1,1-dihydroxythian-4-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 90412861) has the molecular formula C24H30ClN5O3S and a molecular weight of 504.06 g/mol. Its IUPAC name is (3R)-N-[5-chloro-4-[3-[(1,1-dihydroxythian-4-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[5-chloro-4-[3-[(1,1-dihydroxythian-4-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
PubChem CID90412861
Molecular FormulaC24H30ClN5O3S
Molecular Weight504.06 g/mol
Exact Mass503.18
IUPAC Name(3R)-N-[5-chloro-4-[3-[(1,1-dihydroxythian-4-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-c2ccc3ncn(CC4CCS(O)(O)CC4)c3c2)c(Cl)cn1)[C@@H]1CCCNC1
InChIInChI=1S/C24H30ClN5O3S/c25-20-13-27-23(29-24(31)18-2-1-7-26-12-18)11-19(20)17-3-4-21-22(10-17)30(15-28-21)14-16-5-8-34(32,33)9-6-16/h3-4,10-11,13,15-16,18,26,32-33H,1-2,5-9,12,14H2,(H,27,29,31)/t18-/m1/s1
InChIKeyBHZLXXXPOMHIGQ-GOSISDBHSA-N
XLogP4.85
TPSA112.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.06
LogP ≤ 54.85
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-dihydroxythian-4-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[5-chloro-4-[3-[(1,1-dihydroxythian-4-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide (CID 90412861) is (3R)-N-[5-chloro-4-[3-[(1,1-dihydroxythian-4-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[5-chloro-4-[3-[(1,1-dihydroxythian-4-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[5-chloro-4-[3-[(1,1-dihydroxythian-4-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide is O=C(Nc1cc(-c2ccc3ncn(CC4CCS(O)(O)CC4)c3c2)c(Cl)cn1)[C@@H]1CCCNC1.
What is the InChIKey of (3R)-N-[5-chloro-4-[3-[(1,1-dihydroxythian-4-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
The InChIKey is BHZLXXXPOMHIGQ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H30ClN5O3S/c25-20-13-27-23(29-24(31)18-2-1-7-26-12-18)11-19(20)17-3-4-21-22(10-17)30(15-28-21)14-16-5-8-34(32,33)9-6-16/h3-4,10-11,13,15-16,18,26,32-33H,1-2,5-9,12,14H2,(H,27,29,31)/t18-/m1/s1.
What are the key properties of (3R)-N-[5-chloro-4-[3-[(1,1-dihydroxythian-4-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
(3R)-N-[5-chloro-4-[3-[(1,1-dihydroxythian-4-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 504.06 g/mol, XLogP of 4.85, 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-dihydroxythian-4-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 90412861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).