(2S)-2-[[5-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide

C29H31N5O4S2 — CID 98418002

IUPAC(2S)-2-[[5-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3cc(S(=O)(=O)N4CCOCC4)ccc3C)n2-c2ccccc2)cc1
InChIInChI=1S/C29H31N5O4S2/c1-20-9-12-23(13-10-20)30-28(35)22(3)39-29-32-31-27(34(29)24-7-5-4-6-8-24)26-19-25(14-11-21(26)2)40(36,37)33-15-17-38-18-16-33/h4-14,19,22H,15-18H2,1-3H3,(H,30,35)/t22-/m0/s1
InChIKeyHBHREJZPYRWSJX-QFIPXVFZSA-N
MW577.73 g/mol
LogP4.69
Rot. Bonds8

About (2S)-2-[[5-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide

(2S)-2-[[5-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide (PubChem CID 98418002) has the molecular formula C29H31N5O4S2 and a molecular weight of 577.73 g/mol. Its IUPAC name is (2S)-2-[[5-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
PubChem CID98418002
Molecular FormulaC29H31N5O4S2
Molecular Weight577.73 g/mol
Exact Mass577.18
IUPAC Name(2S)-2-[[5-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3cc(S(=O)(=O)N4CCOCC4)ccc3C)n2-c2ccccc2)cc1
InChIInChI=1S/C29H31N5O4S2/c1-20-9-12-23(13-10-20)30-28(35)22(3)39-29-32-31-27(34(29)24-7-5-4-6-8-24)26-19-25(14-11-21(26)2)40(36,37)33-15-17-38-18-16-33/h4-14,19,22H,15-18H2,1-3H3,(H,30,35)/t22-/m0/s1
InChIKeyHBHREJZPYRWSJX-QFIPXVFZSA-N
XLogP4.69
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.73
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42975600
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 46304077
(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 2102707
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 2366857
(2R)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 25363501
N-(4-methylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 21371296
(2S)-N-(4-morpholin-4-ylphenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40966971
2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2412490
(2R)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 25357550
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 16538125
(2R)-2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 136832278
(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 2565053

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
The IUPAC name of (2S)-2-[[5-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide (CID 98418002) is (2S)-2-[[5-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[[5-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
The canonical SMILES for (2S)-2-[[5-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3cc(S(=O)(=O)N4CCOCC4)ccc3C)n2-c2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[5-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
The InChIKey is HBHREJZPYRWSJX-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H31N5O4S2/c1-20-9-12-23(13-10-20)30-28(35)22(3)39-29-32-31-27(34(29)24-7-5-4-6-8-24)26-19-25(14-11-21(26)2)40(36,37)33-15-17-38-18-16-33/h4-14,19,22H,15-18H2,1-3H3,(H,30,35)/t22-/m0/s1.
What are the key properties of (2S)-2-[[5-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
(2S)-2-[[5-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide has a molecular weight of 577.73 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 98418002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).