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

C21H24N4O3S2 — CID 121081287

IUPACN-(2,4-dimethoxyphenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3nc4c(SC)cccc4s3)CC2)c(OC)c1
InChIInChI=1S/C21H24N4O3S2/c1-27-14-7-8-15(16(13-14)28-2)22-20(26)24-9-11-25(12-10-24)21-23-19-17(29-3)5-4-6-18(19)30-21/h4-8,13H,9-12H2,1-3H3,(H,22,26)
InChIKeyYDBZXMWOYZAMSY-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.39
Rot. Bonds5

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

N-(2,4-dimethoxyphenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide (PubChem CID 121081287) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
PubChem CID121081287
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC NameN-(2,4-dimethoxyphenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3nc4c(SC)cccc4s3)CC2)c(OC)c1
InChIInChI=1S/C21H24N4O3S2/c1-27-14-7-8-15(16(13-14)28-2)22-20(26)24-9-11-25(12-10-24)21-23-19-17(29-3)5-4-6-18(19)30-21/h4-8,13H,9-12H2,1-3H3,(H,22,26)
InChIKeyYDBZXMWOYZAMSY-UHFFFAOYSA-N
XLogP4.39
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chlorophenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
CID 121081279
2-(4-methoxyphenyl)sulfanyl-1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 25319613
N-(2,4-dimethoxyphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide
CID 113114029
4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 121081301
N-(2,4-dimethoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 4692021
N-(2,4-dimethoxyphenyl)-4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 53103898
cyclopropyl-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539384
1-(2,4-dimethoxyphenyl)-3-(4-methoxy-1,3-benzothiazol-2-yl)urea
CID 121080247
N-(2,4-dimethoxyphenyl)-4-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113112429
3-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 25319394
1,3-benzothiazol-2-yl-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319372
(5-chlorothiophen-2-yl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 8702580

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide (CID 121081287) is N-(2,4-dimethoxyphenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(c3nc4c(SC)cccc4s3)CC2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide?
The InChIKey is YDBZXMWOYZAMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-27-14-7-8-15(16(13-14)28-2)22-20(26)24-9-11-25(12-10-24)21-23-19-17(29-3)5-4-6-18(19)30-21/h4-8,13H,9-12H2,1-3H3,(H,22,26).
What are the key properties of N-(2,4-dimethoxyphenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide?
N-(2,4-dimethoxyphenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 121081287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).