2-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide

C21H23N5OS2 — CID 25482594

IUPAC2-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2nc(CSc3nnc(C4CC4)n3C3CC3)cs2)cc1
InChIInChI=1S/C21H23N5OS2/c1-13-2-6-15(7-3-13)22-18(27)10-19-23-16(11-28-19)12-29-21-25-24-20(14-4-5-14)26(21)17-8-9-17/h2-3,6-7,11,14,17H,4-5,8-10,12H2,1H3,(H,22,27)
InChIKeyKQAUQIOEEIWYNN-UHFFFAOYSA-N
MW425.58 g/mol
LogP4.73
Rot. Bonds8

About 2-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide

2-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide (PubChem CID 25482594) has the molecular formula C21H23N5OS2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 2-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
PubChem CID25482594
Molecular FormulaC21H23N5OS2
Molecular Weight425.58 g/mol
Exact Mass425.13
IUPAC Name2-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2nc(CSc3nnc(C4CC4)n3C3CC3)cs2)cc1
InChIInChI=1S/C21H23N5OS2/c1-13-2-6-15(7-3-13)22-18(27)10-19-23-16(11-28-19)12-29-21-25-24-20(14-4-5-14)26(21)17-8-9-17/h2-3,6-7,11,14,17H,4-5,8-10,12H2,1H3,(H,22,27)
InChIKeyKQAUQIOEEIWYNN-UHFFFAOYSA-N
XLogP4.73
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 30056358
2-[4-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 7977823
2-[4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 112784143
2-[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 47942946
2-[4-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 2662711
2-[4-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 31276477
2-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 40703655
2-[4-[[1-(difluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 46660216
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 8970461
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 8970207
ethyl 2-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]acetate
CID 99145716
N-(4-methylphenyl)-2-[4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 7797968

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide (CID 25482594) is 2-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cc2nc(CSc3nnc(C4CC4)n3C3CC3)cs2)cc1.
What is the InChIKey of 2-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is KQAUQIOEEIWYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS2/c1-13-2-6-15(7-3-13)22-18(27)10-19-23-16(11-28-19)12-29-21-25-24-20(14-4-5-14)26(21)17-8-9-17/h2-3,6-7,11,14,17H,4-5,8-10,12H2,1H3,(H,22,27).
What are the key properties of 2-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
2-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 425.58 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 25482594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).