N-(4-methoxyphenyl)-4-[[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

C27H27N5O4S2 — CID 98408937

IUPACN-(4-methoxyphenyl)-4-[[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnc(-c4cccs4)n3C[C@@H]3CCCO3)cc2)cc1
InChIInChI=1S/C27H27N5O4S2/c1-35-21-12-10-20(11-13-21)29-26(34)18-6-8-19(9-7-18)28-24(33)17-38-27-31-30-25(23-5-3-15-37-23)32(27)16-22-4-2-14-36-22/h3,5-13,15,22H,2,4,14,16-17H2,1H3,(H,28,33)(H,29,34)/t22-/m0/s1
InChIKeyNYYSUHUYLMSBGP-QFIPXVFZSA-N
MW549.68 g/mol
LogP5.18
Rot. Bonds10

About N-(4-methoxyphenyl)-4-[[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

N-(4-methoxyphenyl)-4-[[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (PubChem CID 98408937) has the molecular formula C27H27N5O4S2 and a molecular weight of 549.68 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-[[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-[[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
PubChem CID98408937
Molecular FormulaC27H27N5O4S2
Molecular Weight549.68 g/mol
Exact Mass549.15
IUPAC NameN-(4-methoxyphenyl)-4-[[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnc(-c4cccs4)n3C[C@@H]3CCCO3)cc2)cc1
InChIInChI=1S/C27H27N5O4S2/c1-35-21-12-10-20(11-13-21)29-26(34)18-6-8-19(9-7-18)28-24(33)17-38-27-31-30-25(23-5-3-15-37-23)32(27)16-22-4-2-14-36-22/h3,5-13,15,22H,2,4,14,16-17H2,1H3,(H,28,33)(H,29,34)/t22-/m0/s1
InChIKeyNYYSUHUYLMSBGP-QFIPXVFZSA-N
XLogP5.18
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-(4-methoxyphenyl)-4-[[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide with MolForge

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Related Compounds

N-(4-methylphenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27525037
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 16537595
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 16537453
N-(3,5-dimethylphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537563
N-(3,4-dichlorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537535
N-(4-methoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55418677
methyl 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3950973
N-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537721
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 46668904
methyl 2-[[2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 41152547
dimethyl 2-[[2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 19725366
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 997661

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-[[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The IUPAC name of N-(4-methoxyphenyl)-4-[[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (CID 98408937) is N-(4-methoxyphenyl)-4-[[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for N-(4-methoxyphenyl)-4-[[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for N-(4-methoxyphenyl)-4-[[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnc(-c4cccs4)n3C[C@@H]3CCCO3)cc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-[[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The InChIKey is NYYSUHUYLMSBGP-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H27N5O4S2/c1-35-21-12-10-20(11-13-21)29-26(34)18-6-8-19(9-7-18)28-24(33)17-38-27-31-30-25(23-5-3-15-37-23)32(27)16-22-4-2-14-36-22/h3,5-13,15,22H,2,4,14,16-17H2,1H3,(H,28,33)(H,29,34)/t22-/m0/s1.
What are the key properties of N-(4-methoxyphenyl)-4-[[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
N-(4-methoxyphenyl)-4-[[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide has a molecular weight of 549.68 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-[[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 98408937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).