(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide

C20H21N5O2S2 — CID 41088724

IUPAC(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
SMILESCNC(=O)NC(=O)[C@@H](Sc1nnc(Cc2cccs2)n1C1CC1)c1ccccc1
InChIInChI=1S/C20H21N5O2S2/c1-21-19(27)22-18(26)17(13-6-3-2-4-7-13)29-20-24-23-16(25(20)14-9-10-14)12-15-8-5-11-28-15/h2-8,11,14,17H,9-10,12H2,1H3,(H2,21,22,26,27)/t17-/m0/s1
InChIKeyNSTCUGIFKPNOOB-KRWDZBQOSA-N
MW427.56 g/mol
LogP3.55
Rot. Bonds7

About (2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide

(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide (PubChem CID 41088724) has the molecular formula C20H21N5O2S2 and a molecular weight of 427.56 g/mol. Its IUPAC name is (2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
PubChem CID41088724
Molecular FormulaC20H21N5O2S2
Molecular Weight427.56 g/mol
Exact Mass427.11
IUPAC Name(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
SMILESCNC(=O)NC(=O)[C@@H](Sc1nnc(Cc2cccs2)n1C1CC1)c1ccccc1
InChIInChI=1S/C20H21N5O2S2/c1-21-19(27)22-18(26)17(13-6-3-2-4-7-13)29-20-24-23-16(25(20)14-9-10-14)12-15-8-5-11-28-15/h2-8,11,14,17H,9-10,12H2,1H3,(H2,21,22,26,27)/t17-/m0/s1
InChIKeyNSTCUGIFKPNOOB-KRWDZBQOSA-N
XLogP3.55
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide with MolForge

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Related Compounds

(2R)-N-(methylcarbamoyl)-2-phenyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41208897
(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 41135973
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 24574019
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 51202616
(2S)-N-cyclopropyl-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7662399
(2R)-N-(cyclopentylcarbamoyl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9383207
methyl N-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate
CID 9383160
(2S)-N-cyclopentyl-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7662454
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide
CID 75855913
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylpropanamide
CID 86919053
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
CID 24651830
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78807681

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide (CID 41088724) is (2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide is CNC(=O)NC(=O)[C@@H](Sc1nnc(Cc2cccs2)n1C1CC1)c1ccccc1.
What is the InChIKey of (2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide?
The InChIKey is NSTCUGIFKPNOOB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N5O2S2/c1-21-19(27)22-18(26)17(13-6-3-2-4-7-13)29-20-24-23-16(25(20)14-9-10-14)12-15-8-5-11-28-15/h2-8,11,14,17H,9-10,12H2,1H3,(H2,21,22,26,27)/t17-/m0/s1.
What are the key properties of (2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide?
(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide has a molecular weight of 427.56 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide is sourced from PubChem (CID 41088724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).