N-[4-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide

C23H24N4O4S2 — CID 41173648

IUPACN-[4-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide
SMILESCn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H24N4O4S2/c1-27-21(13-16-11-12-33(30,31)15-16)25-26-23(27)32-14-20(28)17-7-9-19(10-8-17)24-22(29)18-5-3-2-4-6-18/h2-10,16H,11-15H2,1H3,(H,24,29)/t16-/m1/s1
InChIKeySAVCQJFSRLOYPR-MRXNPFEDSA-N
MW484.60 g/mol
LogP3.02
Rot. Bonds8

About N-[4-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide

N-[4-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide (PubChem CID 41173648) has the molecular formula C23H24N4O4S2 and a molecular weight of 484.60 g/mol. Its IUPAC name is N-[4-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide
PubChem CID41173648
Molecular FormulaC23H24N4O4S2
Molecular Weight484.60 g/mol
Exact Mass484.12
IUPAC NameN-[4-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide
SMILESCn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H24N4O4S2/c1-27-21(13-16-11-12-33(30,31)15-16)25-26-23(27)32-14-20(28)17-7-9-19(10-8-17)24-22(29)18-5-3-2-4-6-18/h2-10,16H,11-15H2,1H3,(H,24,29)/t16-/m1/s1
InChIKeySAVCQJFSRLOYPR-MRXNPFEDSA-N
XLogP3.02
TPSA111.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide with MolForge

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Related Compounds

1-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 9379706
2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 41167185
(3S)-3-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 52515585
4-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 46675791
N-[4-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide
CID 46818032
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41249424
(2R)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 41137914
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46627541
3-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 51237041
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9379718
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9379717
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9379716

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide?
The IUPAC name of N-[4-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide (CID 41173648) is N-[4-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide.
What is the SMILES notation for N-[4-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide?
The canonical SMILES for N-[4-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide is Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)c1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[4-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide?
The InChIKey is SAVCQJFSRLOYPR-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24N4O4S2/c1-27-21(13-16-11-12-33(30,31)15-16)25-26-23(27)32-14-20(28)17-7-9-19(10-8-17)24-22(29)18-5-3-2-4-6-18/h2-10,16H,11-15H2,1H3,(H,24,29)/t16-/m1/s1.
What are the key properties of N-[4-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide?
N-[4-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide has a molecular weight of 484.60 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide is sourced from PubChem (CID 41173648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).