5-chloro-1,1-dioxo-2-[4-[4-(2-oxo-3-propylbenzimidazol-1-yl)piperidin-1-yl]butyl]-1,2-benzothiazol-3-one

C26H31ClN4O4S — CID 15872111

IUPAC5-chloro-1,1-dioxo-2-[4-[4-(2-oxo-3-propylbenzimidazol-1-yl)piperidin-1-yl]butyl]-1,2-benzothiazol-3-one
SMILESCCCn1c(=O)n(C2CCN(CCCCN3C(=O)c4cc(Cl)ccc4S3(=O)=O)CC2)c2ccccc21
InChIInChI=1S/C26H31ClN4O4S/c1-2-13-29-22-7-3-4-8-23(22)31(26(29)33)20-11-16-28(17-12-20)14-5-6-15-30-25(32)21-18-19(27)9-10-24(21)36(30,34)35/h3-4,7-10,18,20H,2,5-6,11-17H2,1H3
InChIKeyLPAUKDLLCMBWMV-UHFFFAOYSA-N
MW531.08 g/mol
LogP4.13
Rot. Bonds8

About 5-chloro-1,1-dioxo-2-[4-[4-(2-oxo-3-propylbenzimidazol-1-yl)piperidin-1-yl]butyl]-1,2-benzothiazol-3-one

5-chloro-1,1-dioxo-2-[4-[4-(2-oxo-3-propylbenzimidazol-1-yl)piperidin-1-yl]butyl]-1,2-benzothiazol-3-one (PubChem CID 15872111) has the molecular formula C26H31ClN4O4S and a molecular weight of 531.08 g/mol. Its IUPAC name is 5-chloro-1,1-dioxo-2-[4-[4-(2-oxo-3-propylbenzimidazol-1-yl)piperidin-1-yl]butyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5-chloro-1,1-dioxo-2-[4-[4-(2-oxo-3-propylbenzimidazol-1-yl)piperidin-1-yl]butyl]-1,2-benzothiazol-3-one
PubChem CID15872111
Molecular FormulaC26H31ClN4O4S
Molecular Weight531.08 g/mol
Exact Mass530.18
IUPAC Name5-chloro-1,1-dioxo-2-[4-[4-(2-oxo-3-propylbenzimidazol-1-yl)piperidin-1-yl]butyl]-1,2-benzothiazol-3-one
SMILESCCCn1c(=O)n(C2CCN(CCCCN3C(=O)c4cc(Cl)ccc4S3(=O)=O)CC2)c2ccccc21
InChIInChI=1S/C26H31ClN4O4S/c1-2-13-29-22-7-3-4-8-23(22)31(26(29)33)20-11-16-28(17-12-20)14-5-6-15-30-25(32)21-18-19(27)9-10-24(21)36(30,34)35/h3-4,7-10,18,20H,2,5-6,11-17H2,1H3
InChIKeyLPAUKDLLCMBWMV-UHFFFAOYSA-N
XLogP4.13
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.08
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]butyl]-5-chloro-1,1-dioxo-1,2-benzothiazol-3-one
CID 18695969
2-[4-[4-[5-chloro-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;hydrochloride
CID 18695974
5-chloro-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
CID 19085874
1-[1-[4-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one
CID 86755581
2-[4-[4-[5-fluoro-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;hydrochloride
CID 18695986
1-[1-(4-chlorobutyl)piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one
CID 174229465
1,3-bis[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]benzimidazol-2-one
CID 71314715
1-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-[1,3]oxazolo[5,4-b]pyridin-2-one
CID 19085872
3-[1-[4-(4-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
CID 19085835
2-[3-(4-hydroxypiperidin-1-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 118724839
5-chloro-1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one
CID 18759934
4-tert-butyl-3-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
CID 57209122

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,1-dioxo-2-[4-[4-(2-oxo-3-propylbenzimidazol-1-yl)piperidin-1-yl]butyl]-1,2-benzothiazol-3-one?
The IUPAC name of 5-chloro-1,1-dioxo-2-[4-[4-(2-oxo-3-propylbenzimidazol-1-yl)piperidin-1-yl]butyl]-1,2-benzothiazol-3-one (CID 15872111) is 5-chloro-1,1-dioxo-2-[4-[4-(2-oxo-3-propylbenzimidazol-1-yl)piperidin-1-yl]butyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 5-chloro-1,1-dioxo-2-[4-[4-(2-oxo-3-propylbenzimidazol-1-yl)piperidin-1-yl]butyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 5-chloro-1,1-dioxo-2-[4-[4-(2-oxo-3-propylbenzimidazol-1-yl)piperidin-1-yl]butyl]-1,2-benzothiazol-3-one is CCCn1c(=O)n(C2CCN(CCCCN3C(=O)c4cc(Cl)ccc4S3(=O)=O)CC2)c2ccccc21.
What is the InChIKey of 5-chloro-1,1-dioxo-2-[4-[4-(2-oxo-3-propylbenzimidazol-1-yl)piperidin-1-yl]butyl]-1,2-benzothiazol-3-one?
The InChIKey is LPAUKDLLCMBWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O4S/c1-2-13-29-22-7-3-4-8-23(22)31(26(29)33)20-11-16-28(17-12-20)14-5-6-15-30-25(32)21-18-19(27)9-10-24(21)36(30,34)35/h3-4,7-10,18,20H,2,5-6,11-17H2,1H3.
What are the key properties of 5-chloro-1,1-dioxo-2-[4-[4-(2-oxo-3-propylbenzimidazol-1-yl)piperidin-1-yl]butyl]-1,2-benzothiazol-3-one?
5-chloro-1,1-dioxo-2-[4-[4-(2-oxo-3-propylbenzimidazol-1-yl)piperidin-1-yl]butyl]-1,2-benzothiazol-3-one has a molecular weight of 531.08 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,1-dioxo-2-[4-[4-(2-oxo-3-propylbenzimidazol-1-yl)piperidin-1-yl]butyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 15872111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).