2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide

C29H37N5O4S2 — CID 98407372

IUPAC2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1
InChIInChI=1S/C29H37N5O4S2/c1-22(14-15-23-8-3-2-4-9-23)30-27(35)21-39-29-32-31-28(34(29)25-11-5-6-12-25)24-10-7-13-26(20-24)40(36,37)33-16-18-38-19-17-33/h2-4,7-10,13,20,22,25H,5-6,11-12,14-19,21H2,1H3,(H,30,35)/t22-/m0/s1
InChIKeyBOFQCCVEUQWJJI-QFIPXVFZSA-N
MW583.78 g/mol
LogP4.31
Rot. Bonds11

About 2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide

2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide (PubChem CID 98407372) has the molecular formula C29H37N5O4S2 and a molecular weight of 583.78 g/mol. Its IUPAC name is 2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
PubChem CID98407372
Molecular FormulaC29H37N5O4S2
Molecular Weight583.78 g/mol
Exact Mass583.23
IUPAC Name2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1
InChIInChI=1S/C29H37N5O4S2/c1-22(14-15-23-8-3-2-4-9-23)30-27(35)21-39-29-32-31-28(34(29)25-11-5-6-12-25)24-10-7-13-26(20-24)40(36,37)33-16-18-38-19-17-33/h2-4,7-10,13,20,22,25H,5-6,11-12,14-19,21H2,1H3,(H,30,35)/t22-/m0/s1
InChIKeyBOFQCCVEUQWJJI-QFIPXVFZSA-N
XLogP4.31
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.78
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 5115058
2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 27917837
N-cycloheptyl-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 98413485
2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 4830324
N-[(2S)-butan-2-yl]-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41136220
2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 3336658
2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide
CID 4306165
(2S)-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide
CID 98418007
(2S)-2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
CID 41167216
(2R)-2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
CID 41167215
2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2078832
2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 25410033

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide (CID 98407372) is 2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide is C[C@@H](CCc1ccccc1)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1.
What is the InChIKey of 2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The InChIKey is BOFQCCVEUQWJJI-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H37N5O4S2/c1-22(14-15-23-8-3-2-4-9-23)30-27(35)21-39-29-32-31-28(34(29)25-11-5-6-12-25)24-10-7-13-26(20-24)40(36,37)33-16-18-38-19-17-33/h2-4,7-10,13,20,22,25H,5-6,11-12,14-19,21H2,1H3,(H,30,35)/t22-/m0/s1.
What are the key properties of 2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide has a molecular weight of 583.78 g/mol, XLogP of 4.31, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 98407372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).