1-[5-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone

C19H18ClN3O2S — CID 41420051

IUPAC1-[5-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c[nH]c(C(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)c1
InChIInChI=1S/C19H18ClN3O2S/c1-11(24)13-8-16(21-10-13)19(25)23-6-4-12(5-7-23)18-22-15-9-14(20)2-3-17(15)26-18/h2-3,8-10,12,21H,4-7H2,1H3
InChIKeyAAADFJGGPZSOSJ-UHFFFAOYSA-N
MW387.89 g/mol
LogP4.50
Rot. Bonds3

About 1-[5-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone

1-[5-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone (PubChem CID 41420051) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is 1-[5-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
PubChem CID41420051
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC Name1-[5-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c[nH]c(C(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)c1
InChIInChI=1S/C19H18ClN3O2S/c1-11(24)13-8-16(21-10-13)19(25)23-6-4-12(5-7-23)18-22-15-9-14(20)2-3-17(15)26-18/h2-3,8-10,12,21H,4-7H2,1H3
InChIKeyAAADFJGGPZSOSJ-UHFFFAOYSA-N
XLogP4.50
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone (CID 41420051) is 1-[5-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone is CC(=O)c1c[nH]c(C(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)c1.
What is the InChIKey of 1-[5-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The InChIKey is AAADFJGGPZSOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c1-11(24)13-8-16(21-10-13)19(25)23-6-4-12(5-7-23)18-22-15-9-14(20)2-3-17(15)26-18/h2-3,8-10,12,21H,4-7H2,1H3.
What are the key properties of 1-[5-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
1-[5-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 387.89 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 41420051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).