4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)-2-[(2,4,5-trimethylphenyl)sulfonylamino]butanamide

C18H25N3O3S3 — CID 75191884

IUPAC4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)-2-[(2,4,5-trimethylphenyl)sulfonylamino]butanamide
SMILESCSCCC(NS(=O)(=O)c1cc(C)c(C)cc1C)C(=O)NCc1cscn1
InChIInChI=1S/C18H25N3O3S3/c1-12-7-14(3)17(8-13(12)2)27(23,24)21-16(5-6-25-4)18(22)19-9-15-10-26-11-20-15/h7-8,10-11,16,21H,5-6,9H2,1-4H3,(H,19,22)
InChIKeyLPFSKKVELNXKMR-UHFFFAOYSA-N
MW427.62 g/mol
LogP2.78
Rot. Bonds9

About 4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)-2-[(2,4,5-trimethylphenyl)sulfonylamino]butanamide

4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)-2-[(2,4,5-trimethylphenyl)sulfonylamino]butanamide (PubChem CID 75191884) has the molecular formula C18H25N3O3S3 and a molecular weight of 427.62 g/mol. Its IUPAC name is 4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)-2-[(2,4,5-trimethylphenyl)sulfonylamino]butanamide.

Molecular Properties

Compound Name4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)-2-[(2,4,5-trimethylphenyl)sulfonylamino]butanamide
PubChem CID75191884
Molecular FormulaC18H25N3O3S3
Molecular Weight427.62 g/mol
Exact Mass427.11
IUPAC Name4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)-2-[(2,4,5-trimethylphenyl)sulfonylamino]butanamide
SMILESCSCCC(NS(=O)(=O)c1cc(C)c(C)cc1C)C(=O)NCc1cscn1
InChIInChI=1S/C18H25N3O3S3/c1-12-7-14(3)17(8-13(12)2)27(23,24)21-16(5-6-25-4)18(22)19-9-15-10-26-11-20-15/h7-8,10-11,16,21H,5-6,9H2,1-4H3,(H,19,22)
InChIKeyLPFSKKVELNXKMR-UHFFFAOYSA-N
XLogP2.78
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.62
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)butanamide
CID 75191877
3-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3-thiazol-4-ylmethylamino)butan-2-yl]butanamide
CID 46388535
2-[(2,5-dimethylphenyl)sulfonylamino]-3-phenyl-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 75191855
2-[(2,5-dichlorophenyl)sulfonylamino]-4-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide
CID 55866835
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(thiophen-3-ylmethyl)butanamide
CID 55689276
2-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 62185365
2-[(2-fluorophenyl)sulfonylamino]-N-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-methylsulfanylbutanamide
CID 55977067
(2S)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 81319444
(2S)-4-methylsulfanyl-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 63823624
2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]butanamide
CID 55957642
2-[(2-fluorophenyl)sulfonylamino]-N-[(3-methoxy-4-propoxyphenyl)methyl]-4-methylsulfanylbutanamide
CID 55638144
2-[(4-chlorophenyl)sulfonylamino]-N-[(4-fluoro-3-methylphenyl)methyl]-4-methylsulfanylbutanamide
CID 24575316

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)-2-[(2,4,5-trimethylphenyl)sulfonylamino]butanamide?
The IUPAC name of 4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)-2-[(2,4,5-trimethylphenyl)sulfonylamino]butanamide (CID 75191884) is 4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)-2-[(2,4,5-trimethylphenyl)sulfonylamino]butanamide.
What is the SMILES notation for 4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)-2-[(2,4,5-trimethylphenyl)sulfonylamino]butanamide?
The canonical SMILES for 4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)-2-[(2,4,5-trimethylphenyl)sulfonylamino]butanamide is CSCCC(NS(=O)(=O)c1cc(C)c(C)cc1C)C(=O)NCc1cscn1.
What is the InChIKey of 4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)-2-[(2,4,5-trimethylphenyl)sulfonylamino]butanamide?
The InChIKey is LPFSKKVELNXKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S3/c1-12-7-14(3)17(8-13(12)2)27(23,24)21-16(5-6-25-4)18(22)19-9-15-10-26-11-20-15/h7-8,10-11,16,21H,5-6,9H2,1-4H3,(H,19,22).
What are the key properties of 4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)-2-[(2,4,5-trimethylphenyl)sulfonylamino]butanamide?
4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)-2-[(2,4,5-trimethylphenyl)sulfonylamino]butanamide has a molecular weight of 427.62 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)-2-[(2,4,5-trimethylphenyl)sulfonylamino]butanamide is sourced from PubChem (CID 75191884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).