(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

C15H17N7O2S3 — CID 41133816

IUPAC(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
SMILESCCn1c(CC(=O)Nc2nccs2)nnc1S[C@H](C)C(=O)Nc1nccs1
InChIInChI=1S/C15H17N7O2S3/c1-3-22-10(8-11(23)18-13-16-4-6-25-13)20-21-15(22)27-9(2)12(24)19-14-17-5-7-26-14/h4-7,9H,3,8H2,1-2H3,(H,16,18,23)(H,17,19,24)/t9-/m1/s1
InChIKeyGSPLTQXNAMMEDS-SECBINFHSA-N
MW423.55 g/mol
LogP2.51
Rot. Bonds8

About (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

(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 (PubChem CID 41133816) has the molecular formula C15H17N7O2S3 and a molecular weight of 423.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID41133816
Molecular FormulaC15H17N7O2S3
Molecular Weight423.55 g/mol
Exact Mass423.06
IUPAC Name(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
SMILESCCn1c(CC(=O)Nc2nccs2)nnc1S[C@H](C)C(=O)Nc1nccs1
InChIInChI=1S/C15H17N7O2S3/c1-3-22-10(8-11(23)18-13-16-4-6-25-13)20-21-15(22)27-9(2)12(24)19-14-17-5-7-26-14/h4-7,9H,3,8H2,1-2H3,(H,16,18,23)(H,17,19,24)/t9-/m1/s1
InChIKeyGSPLTQXNAMMEDS-SECBINFHSA-N
XLogP2.51
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R)-2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 40990164
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 6500541
(2S)-2-[[4-ethyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 40990252
(2S)-2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 1328923
(2S)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 7339444
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
(2S)-2-[[4-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 28523471
(2R)-2-[[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 41008937
(2R)-2-[[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 40990305
(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-[2-(3-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 41111041
(2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 7339322

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCn1c(CC(=O)Nc2nccs2)nnc1S[C@H](C)C(=O)Nc1nccs1.
What is the InChIKey of (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?
The InChIKey is GSPLTQXNAMMEDS-SECBINFHSA-N. The full InChI is InChI=1S/C15H17N7O2S3/c1-3-22-10(8-11(23)18-13-16-4-6-25-13)20-21-15(22)27-9(2)12(24)19-14-17-5-7-26-14/h4-7,9H,3,8H2,1-2H3,(H,16,18,23)(H,17,19,24)/t9-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 423.55 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 41133816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).