N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H20N6O3S3 — CID 3859134

IUPACN-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1nc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2C)sc1C
InChIInChI=1S/C17H20N6O3S3/c1-10-11(2)28-16(18-10)19-14(24)9-27-17-21-20-15(23(17)3)12-5-7-13(8-6-12)22-29(4,25)26/h5-8,22H,9H2,1-4H3,(H,18,19,24)
InChIKeyFTPMAOBNZXUZAY-UHFFFAOYSA-N
MW452.59 g/mol
LogP2.66
Rot. Bonds7

About N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3859134) has the molecular formula C17H20N6O3S3 and a molecular weight of 452.59 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3859134
Molecular FormulaC17H20N6O3S3
Molecular Weight452.59 g/mol
Exact Mass452.08
IUPAC NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1nc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2C)sc1C
InChIInChI=1S/C17H20N6O3S3/c1-10-11(2)28-16(18-10)19-14(24)9-27-17-21-20-15(23(17)3)12-5-7-13(8-6-12)22-29(4,25)26/h5-8,22H,9H2,1-4H3,(H,18,19,24)
InChIKeyFTPMAOBNZXUZAY-UHFFFAOYSA-N
XLogP2.66
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-acetamido-3-methylphenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3192755
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154438
2-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide
CID 6495641
N-[4-[4-methyl-5-[2-[2-(3-methylbenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
CID 3186732
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17460925
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 649211
ethyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 17269423
N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2197373
N-[4-[5-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
CID 1139835
2-[[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 19641741
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
N-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7813065

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3859134) is N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1nc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2C)sc1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FTPMAOBNZXUZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3S3/c1-10-11(2)28-16(18-10)19-14(24)9-27-17-21-20-15(23(17)3)12-5-7-13(8-6-12)22-29(4,25)26/h5-8,22H,9H2,1-4H3,(H,18,19,24).
What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 452.59 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3859134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).