(2S)-2-[[4-methyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

C17H20N6O3S3 — CID 26368789

IUPAC(2S)-2-[[4-methyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESC[C@H](Sc1nnc(CN(c2ccccc2)S(C)(=O)=O)n1C)C(=O)Nc1nccs1
InChIInChI=1S/C17H20N6O3S3/c1-12(15(24)19-16-18-9-10-27-16)28-17-21-20-14(22(17)2)11-23(29(3,25)26)13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3,(H,18,19,24)/t12-/m0/s1
InChIKeyZOWDDFUJEVJZGV-LBPRGKRZSA-N
MW452.59 g/mol
LogP2.36
Rot. Bonds8

About (2S)-2-[[4-methyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

(2S)-2-[[4-methyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 26368789) has the molecular formula C17H20N6O3S3 and a molecular weight of 452.59 g/mol. Its IUPAC name is (2S)-2-[[4-methyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-methyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID26368789
Molecular FormulaC17H20N6O3S3
Molecular Weight452.59 g/mol
Exact Mass452.08
IUPAC Name(2S)-2-[[4-methyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESC[C@H](Sc1nnc(CN(c2ccccc2)S(C)(=O)=O)n1C)C(=O)Nc1nccs1
InChIInChI=1S/C17H20N6O3S3/c1-12(15(24)19-16-18-9-10-27-16)28-17-21-20-14(22(17)2)11-23(29(3,25)26)13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3,(H,18,19,24)/t12-/m0/s1
InChIKeyZOWDDFUJEVJZGV-LBPRGKRZSA-N
XLogP2.36
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 1328923
(2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 7339322
(2S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 7394235
(2R)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 7268679
2-[[4-ethyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 26368664
2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 17017769
(2R)-2-[[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 41133816
2-[[4-methyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 26368790
2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 16511417
N-[1-[4-ethyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 6495252
(2R)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 7369154
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 43869377

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-methyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2S)-2-[[4-methyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (CID 26368789) is (2S)-2-[[4-methyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2-[[4-methyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2S)-2-[[4-methyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is C[C@H](Sc1nnc(CN(c2ccccc2)S(C)(=O)=O)n1C)C(=O)Nc1nccs1.
What is the InChIKey of (2S)-2-[[4-methyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is ZOWDDFUJEVJZGV-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N6O3S3/c1-12(15(24)19-16-18-9-10-27-16)28-17-21-20-14(22(17)2)11-23(29(3,25)26)13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3,(H,18,19,24)/t12-/m0/s1.
What are the key properties of (2S)-2-[[4-methyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
(2S)-2-[[4-methyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 452.59 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-methyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 26368789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).