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

C21H29N5OS — CID 8600886

IUPAC(2R)-2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
SMILESNn1c(CCC2CCCCC2)nnc1S[C@@H](C(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C21H29N5OS/c22-26-18(14-11-15-7-3-1-4-8-15)24-25-21(26)28-19(16-9-5-2-6-10-16)20(27)23-17-12-13-17/h2,5-6,9-10,15,17,19H,1,3-4,7-8,11-14,22H2,(H,23,27)/t19-/m1/s1
InChIKeyKQDYHYYLEZVTAP-LJQANCHMSA-N
MW399.56 g/mol
LogP3.62
Rot. Bonds8

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

(2R)-2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide (PubChem CID 8600886) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
PubChem CID8600886
Molecular FormulaC21H29N5OS
Molecular Weight399.56 g/mol
Exact Mass399.21
IUPAC Name(2R)-2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
SMILESNn1c(CCC2CCCCC2)nnc1S[C@@H](C(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C21H29N5OS/c22-26-18(14-11-15-7-3-1-4-8-15)24-25-21(26)28-19(16-9-5-2-6-10-16)20(27)23-17-12-13-17/h2,5-6,9-10,15,17,19H,1,3-4,7-8,11-14,22H2,(H,23,27)/t19-/m1/s1
InChIKeyKQDYHYYLEZVTAP-LJQANCHMSA-N
XLogP3.62
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
CID 40797370
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
CID 46827086
N-cycloheptyl-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide
CID 132897669
(2R)-N-cyclopropyl-2-phenyl-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 92536705
2-(1-benzyltetrazol-5-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide
CID 46640476
(2R)-N-cyclopropyl-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 27697174
2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide
CID 42902764
(2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
CID 41156113
(2R)-2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
CID 41168955
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide
CID 16594057
N-cyclopropyl-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 46824400
N-cyclopropyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 43031810

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide?
The IUPAC name of (2R)-2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide (CID 8600886) is (2R)-2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide?
The canonical SMILES for (2R)-2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide is Nn1c(CCC2CCCCC2)nnc1S[C@@H](C(=O)NC1CC1)c1ccccc1.
What is the InChIKey of (2R)-2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide?
The InChIKey is KQDYHYYLEZVTAP-LJQANCHMSA-N. The full InChI is InChI=1S/C21H29N5OS/c22-26-18(14-11-15-7-3-1-4-8-15)24-25-21(26)28-19(16-9-5-2-6-10-16)20(27)23-17-12-13-17/h2,5-6,9-10,15,17,19H,1,3-4,7-8,11-14,22H2,(H,23,27)/t19-/m1/s1.
What are the key properties of (2R)-2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide?
(2R)-2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide has a molecular weight of 399.56 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide is sourced from PubChem (CID 8600886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).