2-benzylsulfanyl-N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]acetamide

C22H20N4OS2 — CID 25281551

IUPAC2-benzylsulfanyl-N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]acetamide
SMILESCc1cc(NC(=O)CSCc2ccccc2)n(-c2nc(-c3ccccc3)cs2)n1
InChIInChI=1S/C22H20N4OS2/c1-16-12-20(24-21(27)15-28-13-17-8-4-2-5-9-17)26(25-16)22-23-19(14-29-22)18-10-6-3-7-11-18/h2-12,14H,13,15H2,1H3,(H,24,27)
InChIKeyBPNFLMWIIUBOIG-UHFFFAOYSA-N
MW420.56 g/mol
LogP5.18
Rot. Bonds7

About 2-benzylsulfanyl-N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]acetamide

2-benzylsulfanyl-N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]acetamide (PubChem CID 25281551) has the molecular formula C22H20N4OS2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]acetamide
PubChem CID25281551
Molecular FormulaC22H20N4OS2
Molecular Weight420.56 g/mol
Exact Mass420.11
IUPAC Name2-benzylsulfanyl-N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]acetamide
SMILESCc1cc(NC(=O)CSCc2ccccc2)n(-c2nc(-c3ccccc3)cs2)n1
InChIInChI=1S/C22H20N4OS2/c1-16-12-20(24-21(27)15-28-13-17-8-4-2-5-9-17)26(25-16)22-23-19(14-29-22)18-10-6-3-7-11-18/h2-12,14H,13,15H2,1H3,(H,24,27)
InChIKeyBPNFLMWIIUBOIG-UHFFFAOYSA-N
XLogP5.18
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

VU0240551
CID 7211972
N-(4'-Methyl-2-(p-tolylamino)-[4,5'-bithiazol]-2'-yl)acetamide
CID 2898142
N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2-methylpropanamide
CID 2431643
N-(4'-Methyl-2-m-tolylamino-[4,5']bithiazolyl-2'-yl)-acetamide
CID 3112395
Thiazole, 2-(3,5-dimethyl-1-pyrazolyl)-4-phenyl-
CID 388615
2-[5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-phenyl-thiazol-2-yl)-acetamide
CID 651614
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)thio]-N-(4-phenyl-2-thiazolyl)acetamide
CID 652564
2-[[5-(4-methylphenyl)-3-thiazolo[2,3-c][1,2,4]triazolyl]thio]-N-(6-methyl-2-pyridinyl)acetamide
CID 655526
N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2-[(1-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1006911
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-(2-phenyl-quinazolin-4-ylsulfanyl)-acetamide
CID 1155576
2-[1-(3,5-Dimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-[4-(4-fluoro-phenyl)-thiazol-2-yl]-acetamide
CID 1449684
N-(4-methyl-1,3-thiazol-2-yl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 2082426

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]acetamide (CID 25281551) is 2-benzylsulfanyl-N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]acetamide is Cc1cc(NC(=O)CSCc2ccccc2)n(-c2nc(-c3ccccc3)cs2)n1.
What is the InChIKey of 2-benzylsulfanyl-N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]acetamide?
The InChIKey is BPNFLMWIIUBOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS2/c1-16-12-20(24-21(27)15-28-13-17-8-4-2-5-9-17)26(25-16)22-23-19(14-29-22)18-10-6-3-7-11-18/h2-12,14H,13,15H2,1H3,(H,24,27).
What are the key properties of 2-benzylsulfanyl-N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]acetamide?
2-benzylsulfanyl-N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]acetamide has a molecular weight of 420.56 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]acetamide is sourced from PubChem (CID 25281551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).