2-[2-[[1-(3-chlorobenzoyl)piperidin-3-yl]methylsulfanyl]benzimidazol-1-yl]acetic acid

C22H22ClN3O3S — CID 11633638

IUPAC2-[2-[[1-(3-chlorobenzoyl)piperidin-3-yl]methylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(SCC2CCCN(C(=O)c3cccc(Cl)c3)C2)nc2ccccc21
InChIInChI=1S/C22H22ClN3O3S/c23-17-7-3-6-16(11-17)21(29)25-10-4-5-15(12-25)14-30-22-24-18-8-1-2-9-19(18)26(22)13-20(27)28/h1-3,6-9,11,15H,4-5,10,12-14H2,(H,27,28)
InChIKeyNPAYPASRRQXGRY-UHFFFAOYSA-N
MW443.96 g/mol
LogP4.42
Rot. Bonds6

About 2-[2-[[1-(3-chlorobenzoyl)piperidin-3-yl]methylsulfanyl]benzimidazol-1-yl]acetic acid

2-[2-[[1-(3-chlorobenzoyl)piperidin-3-yl]methylsulfanyl]benzimidazol-1-yl]acetic acid (PubChem CID 11633638) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is 2-[2-[[1-(3-chlorobenzoyl)piperidin-3-yl]methylsulfanyl]benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-(3-chlorobenzoyl)piperidin-3-yl]methylsulfanyl]benzimidazol-1-yl]acetic acid
PubChem CID11633638
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name2-[2-[[1-(3-chlorobenzoyl)piperidin-3-yl]methylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(SCC2CCCN(C(=O)c3cccc(Cl)c3)C2)nc2ccccc21
InChIInChI=1S/C22H22ClN3O3S/c23-17-7-3-6-16(11-17)21(29)25-10-4-5-15(12-25)14-30-22-24-18-8-1-2-9-19(18)26(22)13-20(27)28/h1-3,6-9,11,15H,4-5,10,12-14H2,(H,27,28)
InChIKeyNPAYPASRRQXGRY-UHFFFAOYSA-N
XLogP4.42
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(1-thiophen-2-ylsulfonylpiperidin-3-yl)methylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69316236
2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetic acid;hydrochloride
CID 69316959
1-benzyl-3-[4-(3-chlorobenzoyl)piperazin-1-yl]quinoxalin-2-one
CID 50837505
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 42957516
[3-(aminomethyl)piperidin-1-yl]-[3-[1-(2-hydroxyethyl)benzimidazol-2-yl]phenyl]methanone;dihydrochloride
CID 154904750
2-[1-(3-chlorobenzoyl)azetidin-3-yl]acetic acid
CID 64603115
[3-[[(3S)-1-(3-chlorobenzoyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone
CID 92900752
azepan-1-yl-[1-(3-chlorobenzoyl)piperidin-3-yl]methanone
CID 662429
[4-[[(3R)-1-(3-chlorobenzoyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone
CID 95097466
2-[2-[(3-bromophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
CID 70688381
2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 3224716
(3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746304

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(3-chlorobenzoyl)piperidin-3-yl]methylsulfanyl]benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[[1-(3-chlorobenzoyl)piperidin-3-yl]methylsulfanyl]benzimidazol-1-yl]acetic acid (CID 11633638) is 2-[2-[[1-(3-chlorobenzoyl)piperidin-3-yl]methylsulfanyl]benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[[1-(3-chlorobenzoyl)piperidin-3-yl]methylsulfanyl]benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[[1-(3-chlorobenzoyl)piperidin-3-yl]methylsulfanyl]benzimidazol-1-yl]acetic acid is O=C(O)Cn1c(SCC2CCCN(C(=O)c3cccc(Cl)c3)C2)nc2ccccc21.
What is the InChIKey of 2-[2-[[1-(3-chlorobenzoyl)piperidin-3-yl]methylsulfanyl]benzimidazol-1-yl]acetic acid?
The InChIKey is NPAYPASRRQXGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c23-17-7-3-6-16(11-17)21(29)25-10-4-5-15(12-25)14-30-22-24-18-8-1-2-9-19(18)26(22)13-20(27)28/h1-3,6-9,11,15H,4-5,10,12-14H2,(H,27,28).
What are the key properties of 2-[2-[[1-(3-chlorobenzoyl)piperidin-3-yl]methylsulfanyl]benzimidazol-1-yl]acetic acid?
2-[2-[[1-(3-chlorobenzoyl)piperidin-3-yl]methylsulfanyl]benzimidazol-1-yl]acetic acid has a molecular weight of 443.96 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(3-chlorobenzoyl)piperidin-3-yl]methylsulfanyl]benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 11633638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).