(2R)-N-(methylcarbamoyl)-2-phenyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H21N5O2S2 — CID 41208897

IUPAC(2R)-N-(methylcarbamoyl)-2-phenyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCNC(=O)NC(=O)[C@H](Sc1nnc(Cc2cccs2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21N5O2S2/c1-24-22(30)25-21(29)20(16-9-4-2-5-10-16)32-23-27-26-19(15-18-13-8-14-31-18)28(23)17-11-6-3-7-12-17/h2-14,20H,15H2,1H3,(H2,24,25,29,30)/t20-/m1/s1
InChIKeyIQFNPZFNNFJBEK-HXUWFJFHSA-N
MW463.59 g/mol
LogP4.21
Rot. Bonds7

About (2R)-N-(methylcarbamoyl)-2-phenyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

(2R)-N-(methylcarbamoyl)-2-phenyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 41208897) has the molecular formula C23H21N5O2S2 and a molecular weight of 463.59 g/mol. Its IUPAC name is (2R)-N-(methylcarbamoyl)-2-phenyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name(2R)-N-(methylcarbamoyl)-2-phenyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID41208897
Molecular FormulaC23H21N5O2S2
Molecular Weight463.59 g/mol
Exact Mass463.11
IUPAC Name(2R)-N-(methylcarbamoyl)-2-phenyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCNC(=O)NC(=O)[C@H](Sc1nnc(Cc2cccs2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21N5O2S2/c1-24-22(30)25-21(29)20(16-9-4-2-5-10-16)32-23-27-26-19(15-18-13-8-14-31-18)28(23)17-11-6-3-7-12-17/h2-14,20H,15H2,1H3,(H2,24,25,29,30)/t20-/m1/s1
InChIKeyIQFNPZFNNFJBEK-HXUWFJFHSA-N
XLogP4.21
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 41088724
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 4857354
(2S)-N-(4-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 41141675
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40968590
N-cyclopropyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40659734
N-pentyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40670199
N-(cyclopentylcarbamoyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27737660
N-(oxolan-2-ylmethyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17485614
2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 38117858
(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 41135973
N-(methylcarbamoyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 4826469
1-(3,5-dimethylpiperidin-1-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55363441

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(methylcarbamoyl)-2-phenyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of (2R)-N-(methylcarbamoyl)-2-phenyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 41208897) is (2R)-N-(methylcarbamoyl)-2-phenyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for (2R)-N-(methylcarbamoyl)-2-phenyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for (2R)-N-(methylcarbamoyl)-2-phenyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CNC(=O)NC(=O)[C@H](Sc1nnc(Cc2cccs2)n1-c1ccccc1)c1ccccc1.
What is the InChIKey of (2R)-N-(methylcarbamoyl)-2-phenyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is IQFNPZFNNFJBEK-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H21N5O2S2/c1-24-22(30)25-21(29)20(16-9-4-2-5-10-16)32-23-27-26-19(15-18-13-8-14-31-18)28(23)17-11-6-3-7-12-17/h2-14,20H,15H2,1H3,(H2,24,25,29,30)/t20-/m1/s1.
What are the key properties of (2R)-N-(methylcarbamoyl)-2-phenyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
(2R)-N-(methylcarbamoyl)-2-phenyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 463.59 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(methylcarbamoyl)-2-phenyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 41208897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).