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

C22H22ClN7OS — CID 86299077

IUPAC(3R)-N-[5-chloro-4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
SMILESCc1nnc(Cn2cnc3ccc(-c4cc(NC(=O)[C@@H]5CCCNC5)ncc4Cl)cc32)s1
InChIInChI=1S/C22H22ClN7OS/c1-13-28-29-21(32-13)11-30-12-26-18-5-4-14(7-19(18)30)16-8-20(25-10-17(16)23)27-22(31)15-3-2-6-24-9-15/h4-5,7-8,10,12,15,24H,2-3,6,9,11H2,1H3,(H,25,27,31)/t15-/m1/s1
InChIKeyFTIDCMAVDVPEGE-OAHLLOKOSA-N
MW467.99 g/mol
LogP3.90
Rot. Bonds5

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

(3R)-N-[5-chloro-4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 86299077) has the molecular formula C22H22ClN7OS and a molecular weight of 467.99 g/mol. Its IUPAC name is (3R)-N-[5-chloro-4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[5-chloro-4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
PubChem CID86299077
Molecular FormulaC22H22ClN7OS
Molecular Weight467.99 g/mol
Exact Mass467.13
IUPAC Name(3R)-N-[5-chloro-4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
SMILESCc1nnc(Cn2cnc3ccc(-c4cc(NC(=O)[C@@H]5CCCNC5)ncc4Cl)cc32)s1
InChIInChI=1S/C22H22ClN7OS/c1-13-28-29-21(32-13)11-30-12-26-18-5-4-14(7-19(18)30)16-8-20(25-10-17(16)23)27-22(31)15-3-2-6-24-9-15/h4-5,7-8,10,12,15,24H,2-3,6,9,11H2,1H3,(H,25,27,31)/t15-/m1/s1
InChIKeyFTIDCMAVDVPEGE-OAHLLOKOSA-N
XLogP3.90
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.99
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-chloro-4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[5-chloro-4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide (CID 86299077) is (3R)-N-[5-chloro-4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[5-chloro-4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[5-chloro-4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide is Cc1nnc(Cn2cnc3ccc(-c4cc(NC(=O)[C@@H]5CCCNC5)ncc4Cl)cc32)s1.
What is the InChIKey of (3R)-N-[5-chloro-4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
The InChIKey is FTIDCMAVDVPEGE-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22ClN7OS/c1-13-28-29-21(32-13)11-30-12-26-18-5-4-14(7-19(18)30)16-8-20(25-10-17(16)23)27-22(31)15-3-2-6-24-9-15/h4-5,7-8,10,12,15,24H,2-3,6,9,11H2,1H3,(H,25,27,31)/t15-/m1/s1.
What are the key properties of (3R)-N-[5-chloro-4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
(3R)-N-[5-chloro-4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 467.99 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[5-chloro-4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 86299077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).