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

C22H20N4OS3 — CID 19288831

IUPACN-[(1,3-diphenylpyrazol-4-yl)methyl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide
SMILESCSc1nsc(SC)c1C(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C22H20N4OS3/c1-28-21-18(22(29-2)30-25-21)20(27)23-13-16-14-26(17-11-7-4-8-12-17)24-19(16)15-9-5-3-6-10-15/h3-12,14H,13H2,1-2H3,(H,23,27)
InChIKeyLEHYBVNITLIPON-UHFFFAOYSA-N
MW452.63 g/mol
LogP5.37
Rot. Bonds7

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

N-[(1,3-diphenylpyrazol-4-yl)methyl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide (PubChem CID 19288831) has the molecular formula C22H20N4OS3 and a molecular weight of 452.63 g/mol. Its IUPAC name is N-[(1,3-diphenylpyrazol-4-yl)methyl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1,3-diphenylpyrazol-4-yl)methyl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide
PubChem CID19288831
Molecular FormulaC22H20N4OS3
Molecular Weight452.63 g/mol
Exact Mass452.08
IUPAC NameN-[(1,3-diphenylpyrazol-4-yl)methyl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide
SMILESCSc1nsc(SC)c1C(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C22H20N4OS3/c1-28-21-18(22(29-2)30-25-21)20(27)23-13-16-14-26(17-11-7-4-8-12-17)24-19(16)15-9-5-3-6-10-15/h3-12,14H,13H2,1-2H3,(H,23,27)
InChIKeyLEHYBVNITLIPON-UHFFFAOYSA-N
XLogP5.37
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.63
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-methylsulfanylbenzamide
CID 19288805
4-chloro-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
CID 19290337
4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide
CID 19262748
N-[(1,3-diphenylpyrazol-4-yl)methyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19279614
N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-ethylpyrazole-4-carboxamide
CID 19281007
2,6-difluoro-N-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methyl]benzamide
CID 4564606
3-ethyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 8589814
4,5-dibromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 19288857
(2R)-2-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methylsulfanylpropanoic acid
CID 46901840
3-[3-[(1,3-diphenylpyrazol-4-yl)methylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19506517
N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-nitrofuran-2-carboxamide
CID 42358565
N-[(1,3-diphenylpyrazol-4-yl)methyl]-4-(methanesulfonamido)benzamide
CID 42116246

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-diphenylpyrazol-4-yl)methyl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide?
The IUPAC name of N-[(1,3-diphenylpyrazol-4-yl)methyl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide (CID 19288831) is N-[(1,3-diphenylpyrazol-4-yl)methyl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1,3-diphenylpyrazol-4-yl)methyl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide?
The canonical SMILES for N-[(1,3-diphenylpyrazol-4-yl)methyl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide is CSc1nsc(SC)c1C(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of N-[(1,3-diphenylpyrazol-4-yl)methyl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide?
The InChIKey is LEHYBVNITLIPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS3/c1-28-21-18(22(29-2)30-25-21)20(27)23-13-16-14-26(17-11-7-4-8-12-17)24-19(16)15-9-5-3-6-10-15/h3-12,14H,13H2,1-2H3,(H,23,27).
What are the key properties of N-[(1,3-diphenylpyrazol-4-yl)methyl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide?
N-[(1,3-diphenylpyrazol-4-yl)methyl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide has a molecular weight of 452.63 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-diphenylpyrazol-4-yl)methyl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 19288831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).