3-[1-[4-(1,3-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-chloro-1H-benzimidazol-2-one

C23H25ClN4OS — CID 127049061

IUPAC3-[1-[4-(1,3-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-chloro-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCCc2nc3ccccc3s2)CC1
InChIInChI=1S/C23H25ClN4OS/c24-16-8-9-20-19(15-16)26-23(29)28(20)17-10-13-27(14-11-17)12-4-3-7-22-25-18-5-1-2-6-21(18)30-22/h1-2,5-6,8-9,15,17H,3-4,7,10-14H2,(H,26,29)
InChIKeyPCHGCRMRRUZREQ-UHFFFAOYSA-N
MW441.00 g/mol
LogP5.25
Rot. Bonds6

About 3-[1-[4-(1,3-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-chloro-1H-benzimidazol-2-one

3-[1-[4-(1,3-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-chloro-1H-benzimidazol-2-one (PubChem CID 127049061) has the molecular formula C23H25ClN4OS and a molecular weight of 441.00 g/mol. Its IUPAC name is 3-[1-[4-(1,3-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-chloro-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[4-(1,3-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-chloro-1H-benzimidazol-2-one
PubChem CID127049061
Molecular FormulaC23H25ClN4OS
Molecular Weight441.00 g/mol
Exact Mass440.14
IUPAC Name3-[1-[4-(1,3-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-chloro-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCCc2nc3ccccc3s2)CC1
InChIInChI=1S/C23H25ClN4OS/c24-16-8-9-20-19(15-16)26-23(29)28(20)17-10-13-27(14-11-17)12-4-3-7-22-25-18-5-1-2-6-21(18)30-22/h1-2,5-6,8-9,15,17H,3-4,7,10-14H2,(H,26,29)
InChIKeyPCHGCRMRRUZREQ-UHFFFAOYSA-N
XLogP5.25
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.00
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-Amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]urea
CID 162383189
1-(2-Amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(4-methylpiperidin-1-yl)ethyl]urea
CID 162383190
2-[4-[4-(4-Chlorophenyl)piperazin-1-yl]butyl]-1,3-benzothiazole
CID 60165416
2-[3-[4-(4-Chlorophenyl)piperazin-1-yl]propyl]-1,3-benzothiazole
CID 60167166
3-[1-[5-(1,3-benzothiazol-2-yl)-5-oxopentyl]piperidin-4-yl]-6-chloro-1H-benzimidazol-2-one
CID 60167451
8-[4-(5-Chloro-1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 127050632
1-(2-Amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-piperidin-1-ylethyl)urea
CID 162647528
N-(tert-butyl)-4-(6-chlorobenzo[d]thiazol-2-yl)piperazine-1-carboxamide
CID 2746600
4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 2746599
N1-isopropyl-4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carboxamide
CID 2747143
1-(2-Amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]urea
CID 162383172
1-(2-Amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
CID 162383181

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(1,3-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-chloro-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[4-(1,3-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-chloro-1H-benzimidazol-2-one (CID 127049061) is 3-[1-[4-(1,3-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-chloro-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[4-(1,3-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-chloro-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[4-(1,3-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-chloro-1H-benzimidazol-2-one is O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCCc2nc3ccccc3s2)CC1.
What is the InChIKey of 3-[1-[4-(1,3-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-chloro-1H-benzimidazol-2-one?
The InChIKey is PCHGCRMRRUZREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4OS/c24-16-8-9-20-19(15-16)26-23(29)28(20)17-10-13-27(14-11-17)12-4-3-7-22-25-18-5-1-2-6-21(18)30-22/h1-2,5-6,8-9,15,17H,3-4,7,10-14H2,(H,26,29).
What are the key properties of 3-[1-[4-(1,3-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-chloro-1H-benzimidazol-2-one?
3-[1-[4-(1,3-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-chloro-1H-benzimidazol-2-one has a molecular weight of 441.00 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(1,3-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-chloro-1H-benzimidazol-2-one is sourced from PubChem (CID 127049061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).