N-[4-[[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2,5-dimethoxyphenyl]benzamide

C23H27N5O4S — CID 24649306

IUPACN-[4-[[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2,5-dimethoxyphenyl]benzamide
SMILESCOc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CSc1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/C23H27N5O4S/c1-23(2,3)21-26-22(28-27-21)33-13-19(29)24-15-11-18(32-5)16(12-17(15)31-4)25-20(30)14-9-7-6-8-10-14/h6-12H,13H2,1-5H3,(H,24,29)(H,25,30)(H,26,27,28)
InChIKeyIJCDEDNMDVPBHI-UHFFFAOYSA-N
MW469.57 g/mol
LogP4.10
Rot. Bonds8

About N-[4-[[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2,5-dimethoxyphenyl]benzamide

N-[4-[[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2,5-dimethoxyphenyl]benzamide (PubChem CID 24649306) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is N-[4-[[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2,5-dimethoxyphenyl]benzamide.

Molecular Properties

Compound NameN-[4-[[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2,5-dimethoxyphenyl]benzamide
PubChem CID24649306
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC NameN-[4-[[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2,5-dimethoxyphenyl]benzamide
SMILESCOc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CSc1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/C23H27N5O4S/c1-23(2,3)21-26-22(28-27-21)33-13-19(29)24-15-11-18(32-5)16(12-17(15)31-4)25-20(30)14-9-7-6-8-10-14/h6-12H,13H2,1-5H3,(H,24,29)(H,25,30)(H,26,27,28)
InChIKeyIJCDEDNMDVPBHI-UHFFFAOYSA-N
XLogP4.10
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]-2,5-dimethoxyphenyl]benzamide
CID 24519065
2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide
CID 24649349
N-[4-(3,3-dimethylbutanoylamino)-2,5-dimethoxyphenyl]benzamide
CID 40521638
2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 24649288
N-(5-tert-butyl-2-methoxyphenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17403355
N-(4-benzamido-2,5-dimethoxyphenyl)benzamide
CID 1053126
N-benzyl-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42487465
N-(5-tert-butyl-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 7995313
N-(2-methoxy-5-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667312
2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 8708070
N-[4-[[2-(4-ethoxyphenoxy)acetyl]amino]-2,5-dimethoxyphenyl]benzamide
CID 19180542
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 3374727

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2,5-dimethoxyphenyl]benzamide?
The IUPAC name of N-[4-[[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2,5-dimethoxyphenyl]benzamide (CID 24649306) is N-[4-[[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2,5-dimethoxyphenyl]benzamide.
What is the SMILES notation for N-[4-[[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2,5-dimethoxyphenyl]benzamide?
The canonical SMILES for N-[4-[[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2,5-dimethoxyphenyl]benzamide is COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CSc1n[nH]c(C(C)(C)C)n1.
What is the InChIKey of N-[4-[[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2,5-dimethoxyphenyl]benzamide?
The InChIKey is IJCDEDNMDVPBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-23(2,3)21-26-22(28-27-21)33-13-19(29)24-15-11-18(32-5)16(12-17(15)31-4)25-20(30)14-9-7-6-8-10-14/h6-12H,13H2,1-5H3,(H,24,29)(H,25,30)(H,26,27,28).
What are the key properties of N-[4-[[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2,5-dimethoxyphenyl]benzamide?
N-[4-[[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2,5-dimethoxyphenyl]benzamide has a molecular weight of 469.57 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2,5-dimethoxyphenyl]benzamide is sourced from PubChem (CID 24649306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).