N-(3-chlorophenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide

C19H19ClN4OS2 — CID 121081279

IUPACN-(3-chlorophenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
SMILESCSc1cccc2sc(N3CCN(C(=O)Nc4cccc(Cl)c4)CC3)nc12
InChIInChI=1S/C19H19ClN4OS2/c1-26-15-6-3-7-16-17(15)22-19(27-16)24-10-8-23(9-11-24)18(25)21-14-5-2-4-13(20)12-14/h2-7,12H,8-11H2,1H3,(H,21,25)
InChIKeyZWYKJYXTYRRJNC-UHFFFAOYSA-N
MW418.98 g/mol
LogP5.03
Rot. Bonds3

About N-(3-chlorophenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide

N-(3-chlorophenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide (PubChem CID 121081279) has the molecular formula C19H19ClN4OS2 and a molecular weight of 418.98 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
PubChem CID121081279
Molecular FormulaC19H19ClN4OS2
Molecular Weight418.98 g/mol
Exact Mass418.07
IUPAC NameN-(3-chlorophenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
SMILESCSc1cccc2sc(N3CCN(C(=O)Nc4cccc(Cl)c4)CC3)nc12
InChIInChI=1S/C19H19ClN4OS2/c1-26-15-6-3-7-16-17(15)22-19(27-16)24-10-8-23(9-11-24)18(25)21-14-5-2-4-13(20)12-14/h2-7,12H,8-11H2,1H3,(H,21,25)
InChIKeyZWYKJYXTYRRJNC-UHFFFAOYSA-N
XLogP5.03
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.98
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethoxyphenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
CID 121081287
(5-chlorothiophen-2-yl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 8702580
3-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 25319394
2-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1,3-benzothiazole
CID 121081796
4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 121081301
1,3-benzothiazol-2-yl-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319372
4-(6-chloro-4-oxo-1,3-benzothiazin-2-yl)-N-phenylpiperazine-1-carboxamide
CID 134130759
1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 41363046
4-(3-chlorophenyl)-N-(2-methylsulfanylphenyl)piperazine-1-carboxamide
CID 86987085
4-N-(3-chlorophenyl)-1-N-methylpiperazine-1,4-dicarboxamide
CID 23932887
N-(3-chlorophenyl)-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 27734883
[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 25319377

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide (CID 121081279) is N-(3-chlorophenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide is CSc1cccc2sc(N3CCN(C(=O)Nc4cccc(Cl)c4)CC3)nc12.
What is the InChIKey of N-(3-chlorophenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide?
The InChIKey is ZWYKJYXTYRRJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4OS2/c1-26-15-6-3-7-16-17(15)22-19(27-16)24-10-8-23(9-11-24)18(25)21-14-5-2-4-13(20)12-14/h2-7,12H,8-11H2,1H3,(H,21,25).
What are the key properties of N-(3-chlorophenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide?
N-(3-chlorophenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide has a molecular weight of 418.98 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 121081279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).