(2R)-2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide

C21H29N5O2S — CID 2081193

IUPAC(2R)-2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
SMILESC[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1)C(=O)NC(N)=O
InChIInChI=1S/C21H29N5O2S/c1-13(18(27)23-19(22)28)29-20-25-24-17(26(20)16-7-5-6-8-16)14-9-11-15(12-10-14)21(2,3)4/h9-13,16H,5-8H2,1-4H3,(H3,22,23,27,28)/t13-/m1/s1
InChIKeyJGSOAVKWVRIVMW-CYBMUJFWSA-N
MW415.56 g/mol
LogP4.03
Rot. Bonds5

About (2R)-2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide

(2R)-2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide (PubChem CID 2081193) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is (2R)-2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
PubChem CID2081193
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name(2R)-2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
SMILESC[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1)C(=O)NC(N)=O
InChIInChI=1S/C21H29N5O2S/c1-13(18(27)23-19(22)28)29-20-25-24-17(26(20)16-7-5-6-8-16)14-9-11-15(12-10-14)21(2,3)4/h9-13,16H,5-8H2,1-4H3,(H3,22,23,27,28)/t13-/m1/s1
InChIKeyJGSOAVKWVRIVMW-CYBMUJFWSA-N
XLogP4.03
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide with MolForge

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Related Compounds

(2S)-N-carbamoyl-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8722724
(2R)-2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 25388078
(2R)-N-carbamoyl-2-[[5-(4-methoxyphenyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25344368
(2R)-N-carbamoyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9377742
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2403375
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 3452483
2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 4243171
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)propanamide
CID 42972577
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 2694577
methyl N-[(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]carbamate
CID 8959576
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 45149335
tert-butyl 2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7546044

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide?
The IUPAC name of (2R)-2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide (CID 2081193) is (2R)-2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide.
What is the SMILES notation for (2R)-2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide?
The canonical SMILES for (2R)-2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide is C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1)C(=O)NC(N)=O.
What is the InChIKey of (2R)-2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide?
The InChIKey is JGSOAVKWVRIVMW-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-13(18(27)23-19(22)28)29-20-25-24-17(26(20)16-7-5-6-8-16)14-9-11-15(12-10-14)21(2,3)4/h9-13,16H,5-8H2,1-4H3,(H3,22,23,27,28)/t13-/m1/s1.
What are the key properties of (2R)-2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide?
(2R)-2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide has a molecular weight of 415.56 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide is sourced from PubChem (CID 2081193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).