N-[4-[(2S)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide

C31H31N5O2S — CID 136911761

IUPACN-[4-[(2S)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide
SMILESCc1cccc(-n2c(S[C@@H](C)C(=O)c3ccc(NC(=O)C(C)(C)C)cc3)nnc2-c2c[nH]c3ccccc23)c1
InChIInChI=1S/C31H31N5O2S/c1-19-9-8-10-23(17-19)36-28(25-18-32-26-12-7-6-11-24(25)26)34-35-30(36)39-20(2)27(37)21-13-15-22(16-14-21)33-29(38)31(3,4)5/h6-18,20,32H,1-5H3,(H,33,38)/t20-/m0/s1
InChIKeyHINPNSXAEVBAAB-FQEVSTJZSA-N
MW537.69 g/mol
LogP7.07
Rot. Bonds7

About N-[4-[(2S)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide

N-[4-[(2S)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide (PubChem CID 136911761) has the molecular formula C31H31N5O2S and a molecular weight of 537.69 g/mol. Its IUPAC name is N-[4-[(2S)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide
PubChem CID136911761
Molecular FormulaC31H31N5O2S
Molecular Weight537.69 g/mol
Exact Mass537.22
IUPAC NameN-[4-[(2S)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide
SMILESCc1cccc(-n2c(S[C@@H](C)C(=O)c3ccc(NC(=O)C(C)(C)C)cc3)nnc2-c2c[nH]c3ccccc23)c1
InChIInChI=1S/C31H31N5O2S/c1-19-9-8-10-23(17-19)36-28(25-18-32-26-12-7-6-11-24(25)26)34-35-30(36)39-20(2)27(37)21-13-15-22(16-14-21)33-29(38)31(3,4)5/h6-18,20,32H,1-5H3,(H,33,38)/t20-/m0/s1
InChIKeyHINPNSXAEVBAAB-FQEVSTJZSA-N
XLogP7.07
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 136754660
2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)propanamide
CID 137316805
N-[4-[(2S)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide
CID 136911758
N-(ethylcarbamoyl)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 135710390
N-(3-acetylphenyl)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135710399
(2R)-N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 136877515
ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 135893334
methyl (2S)-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 135737324
N-[4-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide
CID 42915823
2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 135710409
N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3984868
(2S)-N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2108628

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-[(2S)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide (CID 136911761) is N-[4-[(2S)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-[(2S)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-[(2S)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide is Cc1cccc(-n2c(S[C@@H](C)C(=O)c3ccc(NC(=O)C(C)(C)C)cc3)nnc2-c2c[nH]c3ccccc23)c1.
What is the InChIKey of N-[4-[(2S)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide?
The InChIKey is HINPNSXAEVBAAB-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H31N5O2S/c1-19-9-8-10-23(17-19)36-28(25-18-32-26-12-7-6-11-24(25)26)34-35-30(36)39-20(2)27(37)21-13-15-22(16-14-21)33-29(38)31(3,4)5/h6-18,20,32H,1-5H3,(H,33,38)/t20-/m0/s1.
What are the key properties of N-[4-[(2S)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide?
N-[4-[(2S)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 537.69 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 136911761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).