(2R)-N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C27H23ClN6O2S — CID 136877515

IUPAC(2R)-N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H23ClN6O2S/c1-16(26(36)31-20-11-9-19(10-12-20)30-17(2)35)37-27-33-32-25(34(27)21-13-7-18(28)8-14-21)23-15-29-24-6-4-3-5-22(23)24/h3-16,29H,1-2H3,(H,30,35)(H,31,36)/t16-/m1/s1
InChIKeyXTVSBSVRLDFBNB-MRXNPFEDSA-N
MW531.04 g/mol
LogP6.15
Rot. Bonds7

About (2R)-N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 136877515) has the molecular formula C27H23ClN6O2S and a molecular weight of 531.04 g/mol. Its IUPAC name is (2R)-N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID136877515
Molecular FormulaC27H23ClN6O2S
Molecular Weight531.04 g/mol
Exact Mass530.13
IUPAC Name(2R)-N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H23ClN6O2S/c1-16(26(36)31-20-11-9-19(10-12-20)30-17(2)35)37-27-33-32-25(34(27)21-13-7-18(28)8-14-21)23-15-29-24-6-4-3-5-22(23)24/h3-16,29H,1-2H3,(H,30,35)(H,31,36)/t16-/m1/s1
InChIKeyXTVSBSVRLDFBNB-MRXNPFEDSA-N
XLogP6.15
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.04
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2108628
N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3984868
2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 135710283
N-[4-[(2S)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide
CID 136911758
methyl (2S)-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 135737324
ethyl (2S)-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 136803232
ethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 4172915
N-(4-acetylphenyl)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112780097
2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 135710295
2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(diethylsulfamoyl)phenyl]acetamide
CID 135585115
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
methyl (2S)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 136754660

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 136877515) is (2R)-N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2R)-N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is XTVSBSVRLDFBNB-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H23ClN6O2S/c1-16(26(36)31-20-11-9-19(10-12-20)30-17(2)35)37-27-33-32-25(34(27)21-13-7-18(28)8-14-21)23-15-29-24-6-4-3-5-22(23)24/h3-16,29H,1-2H3,(H,30,35)(H,31,36)/t16-/m1/s1.
What are the key properties of (2R)-N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 531.04 g/mol, XLogP of 6.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 136877515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).