2-[[4-(2-amino-2-oxoethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide

C13H16N6O3S2 — CID 24621296

IUPAC2-[[4-(2-amino-2-oxoethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)C(C)Sc1nnc(-c2cccs2)n1CC(N)=O
InChIInChI=1S/C13H16N6O3S2/c1-7(11(21)16-12(22)15-2)24-13-18-17-10(8-4-3-5-23-8)19(13)6-9(14)20/h3-5,7H,6H2,1-2H3,(H2,14,20)(H2,15,16,21,22)
InChIKeyVDIZBCYUKBNCCU-UHFFFAOYSA-N
MW368.44 g/mol
LogP0.43
Rot. Bonds6

About 2-[[4-(2-amino-2-oxoethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide

2-[[4-(2-amino-2-oxoethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide (PubChem CID 24621296) has the molecular formula C13H16N6O3S2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-[[4-(2-amino-2-oxoethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[[4-(2-amino-2-oxoethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
PubChem CID24621296
Molecular FormulaC13H16N6O3S2
Molecular Weight368.44 g/mol
Exact Mass368.07
IUPAC Name2-[[4-(2-amino-2-oxoethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)C(C)Sc1nnc(-c2cccs2)n1CC(N)=O
InChIInChI=1S/C13H16N6O3S2/c1-7(11(21)16-12(22)15-2)24-13-18-17-10(8-4-3-5-23-8)19(13)6-9(14)20/h3-5,7H,6H2,1-2H3,(H2,14,20)(H2,15,16,21,22)
InChIKeyVDIZBCYUKBNCCU-UHFFFAOYSA-N
XLogP0.43
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(2-amino-2-oxoethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide with MolForge

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Related Compounds

(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7649168
(2R)-2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 2103428
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 4857354
2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 46510786
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4815371
N-benzyl-2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 18076072
N-benzhydryl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42975700
(2R)-N-(tert-butylcarbamoyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9383151
(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 2586468
(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7681702
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 63313357
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7266189

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-amino-2-oxoethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The IUPAC name of 2-[[4-(2-amino-2-oxoethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide (CID 24621296) is 2-[[4-(2-amino-2-oxoethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for 2-[[4-(2-amino-2-oxoethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for 2-[[4-(2-amino-2-oxoethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)C(C)Sc1nnc(-c2cccs2)n1CC(N)=O.
What is the InChIKey of 2-[[4-(2-amino-2-oxoethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The InChIKey is VDIZBCYUKBNCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O3S2/c1-7(11(21)16-12(22)15-2)24-13-18-17-10(8-4-3-5-23-8)19(13)6-9(14)20/h3-5,7H,6H2,1-2H3,(H2,14,20)(H2,15,16,21,22).
What are the key properties of 2-[[4-(2-amino-2-oxoethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
2-[[4-(2-amino-2-oxoethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide has a molecular weight of 368.44 g/mol, XLogP of 0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-amino-2-oxoethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 24621296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).