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

C27H33ClN4O4S — CID 18695969

IUPAC2-[4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]butyl]-5-chloro-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCCCn1c(=O)n(C2CCN(CCCCN3C(=O)c4cc(Cl)ccc4S3(=O)=O)CC2)c2ccccc21
InChIInChI=1S/C27H33ClN4O4S/c1-2-3-15-30-23-8-4-5-9-24(23)32(27(30)34)21-12-17-29(18-13-21)14-6-7-16-31-26(33)22-19-20(28)10-11-25(22)37(31,35)36/h4-5,8-11,19,21H,2-3,6-7,12-18H2,1H3
InChIKeyXCFCXWYSOCEYHZ-UHFFFAOYSA-N
MW545.11 g/mol
LogP4.52
Rot. Bonds9

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

2-[4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]butyl]-5-chloro-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 18695969) has the molecular formula C27H33ClN4O4S and a molecular weight of 545.11 g/mol. Its IUPAC name is 2-[4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]butyl]-5-chloro-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]butyl]-5-chloro-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID18695969
Molecular FormulaC27H33ClN4O4S
Molecular Weight545.11 g/mol
Exact Mass544.19
IUPAC Name2-[4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]butyl]-5-chloro-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCCCn1c(=O)n(C2CCN(CCCCN3C(=O)c4cc(Cl)ccc4S3(=O)=O)CC2)c2ccccc21
InChIInChI=1S/C27H33ClN4O4S/c1-2-3-15-30-23-8-4-5-9-24(23)32(27(30)34)21-12-17-29(18-13-21)14-6-7-16-31-26(33)22-19-20(28)10-11-25(22)37(31,35)36/h4-5,8-11,19,21H,2-3,6-7,12-18H2,1H3
InChIKeyXCFCXWYSOCEYHZ-UHFFFAOYSA-N
XLogP4.52
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.11
LogP ≤ 54.52
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]butyl]-5-chloro-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 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) is 2-[4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]butyl]-5-chloro-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]butyl]-5-chloro-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]butyl]-5-chloro-1,1-dioxo-1,2-benzothiazol-3-one is CCCCn1c(=O)n(C2CCN(CCCCN3C(=O)c4cc(Cl)ccc4S3(=O)=O)CC2)c2ccccc21.
What is the InChIKey of 2-[4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]butyl]-5-chloro-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is XCFCXWYSOCEYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O4S/c1-2-3-15-30-23-8-4-5-9-24(23)32(27(30)34)21-12-17-29(18-13-21)14-6-7-16-31-26(33)22-19-20(28)10-11-25(22)37(31,35)36/h4-5,8-11,19,21H,2-3,6-7,12-18H2,1H3.
What are the key properties of 2-[4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]butyl]-5-chloro-1,1-dioxo-1,2-benzothiazol-3-one?
2-[4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]butyl]-5-chloro-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 545.11 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]butyl]-5-chloro-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 18695969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).