[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-cyclopropylmethanone

C16H18ClN3OS — CID 7294820

IUPAC[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-cyclopropylmethanone
SMILESCc1c(Cl)ccc2sc(N3CCN(C(=O)C4CC4)CC3)nc12
InChIInChI=1S/C16H18ClN3OS/c1-10-12(17)4-5-13-14(10)18-16(22-13)20-8-6-19(7-9-20)15(21)11-2-3-11/h4-5,11H,2-3,6-9H2,1H3
InChIKeyXRXBWCTUGORPMB-UHFFFAOYSA-N
MW335.86 g/mol
LogP3.32
Rot. Bonds2

About [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-cyclopropylmethanone

[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-cyclopropylmethanone (PubChem CID 7294820) has the molecular formula C16H18ClN3OS and a molecular weight of 335.86 g/mol. Its IUPAC name is [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-cyclopropylmethanone
PubChem CID7294820
Molecular FormulaC16H18ClN3OS
Molecular Weight335.86 g/mol
Exact Mass335.09
IUPAC Name[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-cyclopropylmethanone
SMILESCc1c(Cl)ccc2sc(N3CCN(C(=O)C4CC4)CC3)nc12
InChIInChI=1S/C16H18ClN3OS/c1-10-12(17)4-5-13-14(10)18-16(22-13)20-8-6-19(7-9-20)15(21)11-2-3-11/h4-5,11H,2-3,6-9H2,1H3
InChIKeyXRXBWCTUGORPMB-UHFFFAOYSA-N
XLogP3.32
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-cyclopropylmethanone (CID 7294820) is [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-cyclopropylmethanone is Cc1c(Cl)ccc2sc(N3CCN(C(=O)C4CC4)CC3)nc12.
What is the InChIKey of [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-cyclopropylmethanone?
The InChIKey is XRXBWCTUGORPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3OS/c1-10-12(17)4-5-13-14(10)18-16(22-13)20-8-6-19(7-9-20)15(21)11-2-3-11/h4-5,11H,2-3,6-9H2,1H3.
What are the key properties of [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-cyclopropylmethanone?
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-cyclopropylmethanone has a molecular weight of 335.86 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 7294820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).