N-[4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide

C18H20ClN5OS2 — CID 86885105

IUPACN-[4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide
SMILESCC(=O)N(c1cccc(Cl)c1)c1nc(CSc2nncn2C(C)(C)C)cs1
InChIInChI=1S/C18H20ClN5OS2/c1-12(25)24(15-7-5-6-13(19)8-15)16-21-14(9-26-16)10-27-17-22-20-11-23(17)18(2,3)4/h5-9,11H,10H2,1-4H3
InChIKeyAHOJTFKSTJNKOG-UHFFFAOYSA-N
MW421.98 g/mol
LogP5.12
Rot. Bonds5

About N-[4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide

N-[4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide (PubChem CID 86885105) has the molecular formula C18H20ClN5OS2 and a molecular weight of 421.98 g/mol. Its IUPAC name is N-[4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide
PubChem CID86885105
Molecular FormulaC18H20ClN5OS2
Molecular Weight421.98 g/mol
Exact Mass421.08
IUPAC NameN-[4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide
SMILESCC(=O)N(c1cccc(Cl)c1)c1nc(CSc2nncn2C(C)(C)C)cs1
InChIInChI=1S/C18H20ClN5OS2/c1-12(25)24(15-7-5-6-13(19)8-15)16-21-14(9-26-16)10-27-17-22-20-11-23(17)18(2,3)4/h5-9,11H,10H2,1-4H3
InChIKeyAHOJTFKSTJNKOG-UHFFFAOYSA-N
XLogP5.12
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.98
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chlorophenyl)-N-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 39046550
N-[4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 41231141
N-(3-chlorophenyl)-N-[4-[[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 25390087
N-(4-ethylphenyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 7866554
N-(3-methylphenyl)-N-[4-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 24584872
N-(2-fluorophenyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 40580408
N-(3,4-dimethylphenyl)-N-[4-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 78759435
N-(3-chlorophenyl)-N-(4-formyl-1,3-thiazol-2-yl)acetamide
CID 3728040
1-[[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxamide
CID 8556858
N-[4-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide
CID 35816369
N-[4-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 4825410
N-[4-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide
CID 16527835

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide?
The IUPAC name of N-[4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide (CID 86885105) is N-[4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for N-[4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide?
The canonical SMILES for N-[4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide is CC(=O)N(c1cccc(Cl)c1)c1nc(CSc2nncn2C(C)(C)C)cs1.
What is the InChIKey of N-[4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide?
The InChIKey is AHOJTFKSTJNKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5OS2/c1-12(25)24(15-7-5-6-13(19)8-15)16-21-14(9-26-16)10-27-17-22-20-11-23(17)18(2,3)4/h5-9,11H,10H2,1-4H3.
What are the key properties of N-[4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide?
N-[4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide has a molecular weight of 421.98 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 86885105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).