(2R)-N-carbamoyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide

C20H19N5O2S — CID 41104114

IUPAC(2R)-N-carbamoyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
SMILESNC(=O)NC(=O)[C@H](Sc1nnc(C2CC2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C20H19N5O2S/c21-19(27)22-18(26)16(13-7-3-1-4-8-13)28-20-24-23-17(14-11-12-14)25(20)15-9-5-2-6-10-15/h1-10,14,16H,11-12H2,(H3,21,22,26,27)/t16-/m1/s1
InChIKeyRPBQFDFSOKTSLQ-MRXNPFEDSA-N
MW393.47 g/mol
LogP3.17
Rot. Bonds6

About (2R)-N-carbamoyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide

(2R)-N-carbamoyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide (PubChem CID 41104114) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is (2R)-N-carbamoyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-N-carbamoyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
PubChem CID41104114
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name(2R)-N-carbamoyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
SMILESNC(=O)NC(=O)[C@H](Sc1nnc(C2CC2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C20H19N5O2S/c21-19(27)22-18(26)16(13-7-3-1-4-8-13)28-20-24-23-17(14-11-12-14)25(20)15-9-5-2-6-10-15/h1-10,14,16H,11-12H2,(H3,21,22,26,27)/t16-/m1/s1
InChIKeyRPBQFDFSOKTSLQ-MRXNPFEDSA-N
XLogP3.17
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 46645734
N-carbamoyl-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51300788
(2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-2-phenylacetamide
CID 41084100
(2R)-N-carbamoyl-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-phenylacetamide
CID 9207001
N-[cyclopropyl(phenyl)methyl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55525877
N-[(2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide
CID 40942789
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 46619117
(2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 7989170
(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
CID 7442738
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 4875144
2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391713
(2R)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 40861968

Frequently Asked Questions

What is the IUPAC name of (2R)-N-carbamoyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?
The IUPAC name of (2R)-N-carbamoyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide (CID 41104114) is (2R)-N-carbamoyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide.
What is the SMILES notation for (2R)-N-carbamoyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?
The canonical SMILES for (2R)-N-carbamoyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide is NC(=O)NC(=O)[C@H](Sc1nnc(C2CC2)n1-c1ccccc1)c1ccccc1.
What is the InChIKey of (2R)-N-carbamoyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?
The InChIKey is RPBQFDFSOKTSLQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H19N5O2S/c21-19(27)22-18(26)16(13-7-3-1-4-8-13)28-20-24-23-17(14-11-12-14)25(20)15-9-5-2-6-10-15/h1-10,14,16H,11-12H2,(H3,21,22,26,27)/t16-/m1/s1.
What are the key properties of (2R)-N-carbamoyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?
(2R)-N-carbamoyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide has a molecular weight of 393.47 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-carbamoyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 41104114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).