N-[(2R)-butan-2-yl]-4-[[4-(2-methoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

C28H30N4O3S — CID 93301377

IUPACN-[(2R)-butan-2-yl]-4-[[4-(2-methoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCC[C@@H](C)NC(=O)c1ccc(CSc2nnc(-c3cccc(OC)c3)n2-c2ccccc2OC)cc1
InChIInChI=1S/C28H30N4O3S/c1-5-19(2)29-27(33)21-15-13-20(14-16-21)18-36-28-31-30-26(22-9-8-10-23(17-22)34-3)32(28)24-11-6-7-12-25(24)35-4/h6-17,19H,5,18H2,1-4H3,(H,29,33)/t19-/m1/s1
InChIKeyRLNFCWDOJCRRGD-LJQANCHMSA-N
MW502.64 g/mol
LogP5.77
Rot. Bonds10

About N-[(2R)-butan-2-yl]-4-[[4-(2-methoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

N-[(2R)-butan-2-yl]-4-[[4-(2-methoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (PubChem CID 93301377) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-4-[[4-(2-methoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-4-[[4-(2-methoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
PubChem CID93301377
Molecular FormulaC28H30N4O3S
Molecular Weight502.64 g/mol
Exact Mass502.20
IUPAC NameN-[(2R)-butan-2-yl]-4-[[4-(2-methoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCC[C@@H](C)NC(=O)c1ccc(CSc2nnc(-c3cccc(OC)c3)n2-c2ccccc2OC)cc1
InChIInChI=1S/C28H30N4O3S/c1-5-19(2)29-27(33)21-15-13-20(14-16-21)18-36-28-31-30-26(22-9-8-10-23(17-22)34-3)32(28)24-11-6-7-12-25(24)35-4/h6-17,19H,5,18H2,1-4H3,(H,29,33)/t19-/m1/s1
InChIKeyRLNFCWDOJCRRGD-LJQANCHMSA-N
XLogP5.77
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-butan-2-yl-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 42734340
N-(4-methoxyphenyl)-4-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810434
4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide
CID 46134599
N-[(2S)-butan-2-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40631042
N-cyclopropyl-4-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810614
N-butan-2-yl-4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 24718333
N-butan-2-yl-4-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 24718340
4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 42810899
2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 42734330
[4-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
CID 42810439
3-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 55631161
N-[1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide
CID 24518857

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-4-[[4-(2-methoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-[(2R)-butan-2-yl]-4-[[4-(2-methoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (CID 93301377) is N-[(2R)-butan-2-yl]-4-[[4-(2-methoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-4-[[4-(2-methoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-4-[[4-(2-methoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is CC[C@@H](C)NC(=O)c1ccc(CSc2nnc(-c3cccc(OC)c3)n2-c2ccccc2OC)cc1.
What is the InChIKey of N-[(2R)-butan-2-yl]-4-[[4-(2-methoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The InChIKey is RLNFCWDOJCRRGD-LJQANCHMSA-N. The full InChI is InChI=1S/C28H30N4O3S/c1-5-19(2)29-27(33)21-15-13-20(14-16-21)18-36-28-31-30-26(22-9-8-10-23(17-22)34-3)32(28)24-11-6-7-12-25(24)35-4/h6-17,19H,5,18H2,1-4H3,(H,29,33)/t19-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-4-[[4-(2-methoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
N-[(2R)-butan-2-yl]-4-[[4-(2-methoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide has a molecular weight of 502.64 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-4-[[4-(2-methoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 93301377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).