(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide

C19H26N6O3S — CID 9002816

IUPAC(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide
SMILESCCOc1ccc(-c2nnc(S[C@H](C)C(=O)NC(=O)NC3CCCC3)n2N)cc1
InChIInChI=1S/C19H26N6O3S/c1-3-28-15-10-8-13(9-11-15)16-23-24-19(25(16)20)29-12(2)17(26)22-18(27)21-14-6-4-5-7-14/h8-12,14H,3-7,20H2,1-2H3,(H2,21,22,26,27)/t12-/m1/s1
InChIKeyDUNYZOJDINWGED-GFCCVEGCSA-N
MW418.52 g/mol
LogP2.31
Rot. Bonds7

About (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide

(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide (PubChem CID 9002816) has the molecular formula C19H26N6O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide
PubChem CID9002816
Molecular FormulaC19H26N6O3S
Molecular Weight418.52 g/mol
Exact Mass418.18
IUPAC Name(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide
SMILESCCOc1ccc(-c2nnc(S[C@H](C)C(=O)NC(=O)NC3CCCC3)n2N)cc1
InChIInChI=1S/C19H26N6O3S/c1-3-28-15-10-8-13(9-11-15)16-23-24-19(25(16)20)29-12(2)17(26)22-18(27)21-14-6-4-5-7-14/h8-12,14H,3-7,20H2,1-2H3,(H2,21,22,26,27)/t12-/m1/s1
InChIKeyDUNYZOJDINWGED-GFCCVEGCSA-N
XLogP2.31
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide
CID 7907283
(2S)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7561883
(2S)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11924755
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11924754
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7561887
2-[[5-(3-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)propanamide
CID 24557800
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 42974274
(2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide
CID 7184209
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide
CID 24501567
N-carbamoyl-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42977053
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)propanamide
CID 9002720
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7801161

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide?
The IUPAC name of (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide (CID 9002816) is (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide.
What is the SMILES notation for (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide?
The canonical SMILES for (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide is CCOc1ccc(-c2nnc(S[C@H](C)C(=O)NC(=O)NC3CCCC3)n2N)cc1.
What is the InChIKey of (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide?
The InChIKey is DUNYZOJDINWGED-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H26N6O3S/c1-3-28-15-10-8-13(9-11-15)16-23-24-19(25(16)20)29-12(2)17(26)22-18(27)21-14-6-4-5-7-14/h8-12,14H,3-7,20H2,1-2H3,(H2,21,22,26,27)/t12-/m1/s1.
What are the key properties of (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide?
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide has a molecular weight of 418.52 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide is sourced from PubChem (CID 9002816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).