N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide

C16H14Cl2N4OS3 — CID 19407027

IUPACN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide
SMILESCSc1nsc(SC)c1C(=O)Nc1ccn(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C16H14Cl2N4OS3/c1-24-15-13(16(25-2)26-21-15)14(23)19-12-6-7-22(20-12)8-9-10(17)4-3-5-11(9)18/h3-7H,8H2,1-2H3,(H,19,20,23)
InChIKeyVFECDVHGZBCQFC-UHFFFAOYSA-N
MW445.42 g/mol
LogP5.39
Rot. Bonds6

About N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide

N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide (PubChem CID 19407027) has the molecular formula C16H14Cl2N4OS3 and a molecular weight of 445.42 g/mol. Its IUPAC name is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide
PubChem CID19407027
Molecular FormulaC16H14Cl2N4OS3
Molecular Weight445.42 g/mol
Exact Mass443.97
IUPAC NameN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide
SMILESCSc1nsc(SC)c1C(=O)Nc1ccn(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C16H14Cl2N4OS3/c1-24-15-13(16(25-2)26-21-15)14(23)19-12-6-7-22(20-12)8-9-10(17)4-3-5-11(9)18/h3-7H,8H2,1-2H3,(H,19,20,23)
InChIKeyVFECDVHGZBCQFC-UHFFFAOYSA-N
XLogP5.39
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.42
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,6-dimethoxybenzamide
CID 19285747
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-oxopropanamide
CID 19407145
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 1247534
2-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methylsulfanylbenzamide
CID 19285625
2,6-dichloro-N-[1-[[2-(1,1-difluorobut-2-enyl)-6-fluorophenyl]methyl]pyrazol-3-yl]benzamide
CID 91044700
4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498683
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 19407162
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dinitrobenzamide
CID 19407002
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2,3,4-trimethoxybenzamide
CID 19407129
4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475845
2-chloro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286709
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide
CID 19407133

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide?
The IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide (CID 19407027) is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide?
The canonical SMILES for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide is CSc1nsc(SC)c1C(=O)Nc1ccn(Cc2c(Cl)cccc2Cl)n1.
What is the InChIKey of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide?
The InChIKey is VFECDVHGZBCQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4OS3/c1-24-15-13(16(25-2)26-21-15)14(23)19-12-6-7-22(20-12)8-9-10(17)4-3-5-11(9)18/h3-7H,8H2,1-2H3,(H,19,20,23).
What are the key properties of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide?
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide has a molecular weight of 445.42 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 19407027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).