(2S)-N-carbamoyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

C21H20ClN5O3S — CID 40919607

IUPAC(2S)-N-carbamoyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESNC(=O)NC(=O)[C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)c1ccccc1
InChIInChI=1S/C21H20ClN5O3S/c22-15-8-4-5-9-16(15)30-12-17-25-26-21(27(17)14-10-11-14)31-18(19(28)24-20(23)29)13-6-2-1-3-7-13/h1-9,14,18H,10-12H2,(H3,23,24,28,29)/t18-/m0/s1
InChIKeyRXMIVAIEMRZMMU-SFHVURJKSA-N
MW457.94 g/mol
LogP3.87
Rot. Bonds8

About (2S)-N-carbamoyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

(2S)-N-carbamoyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (PubChem CID 40919607) has the molecular formula C21H20ClN5O3S and a molecular weight of 457.94 g/mol. Its IUPAC name is (2S)-N-carbamoyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-carbamoyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
PubChem CID40919607
Molecular FormulaC21H20ClN5O3S
Molecular Weight457.94 g/mol
Exact Mass457.10
IUPAC Name(2S)-N-carbamoyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESNC(=O)NC(=O)[C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)c1ccccc1
InChIInChI=1S/C21H20ClN5O3S/c22-15-8-4-5-9-16(15)30-12-17-25-26-21(27(17)14-10-11-14)31-18(19(28)24-20(23)29)13-6-2-1-3-7-13/h1-9,14,18H,10-12H2,(H3,23,24,28,29)/t18-/m0/s1
InChIKeyRXMIVAIEMRZMMU-SFHVURJKSA-N
XLogP3.87
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7360273
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4790297
(2S)-N-tert-butyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8942597
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 4263029
(2R)-N-(2-acetylphenyl)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41253186
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 55420325
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 4665228
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7755014
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 3942108
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 7755114
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 16511545
(2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 27385871

Frequently Asked Questions

What is the IUPAC name of (2S)-N-carbamoyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The IUPAC name of (2S)-N-carbamoyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (CID 40919607) is (2S)-N-carbamoyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.
What is the SMILES notation for (2S)-N-carbamoyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The canonical SMILES for (2S)-N-carbamoyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is NC(=O)NC(=O)[C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)c1ccccc1.
What is the InChIKey of (2S)-N-carbamoyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The InChIKey is RXMIVAIEMRZMMU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20ClN5O3S/c22-15-8-4-5-9-16(15)30-12-17-25-26-21(27(17)14-10-11-14)31-18(19(28)24-20(23)29)13-6-2-1-3-7-13/h1-9,14,18H,10-12H2,(H3,23,24,28,29)/t18-/m0/s1.
What are the key properties of (2S)-N-carbamoyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
(2S)-N-carbamoyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide has a molecular weight of 457.94 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-carbamoyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 40919607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).