N-[(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H25N5O4S2 — CID 52531584

IUPACN-[(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2N2CCCC2)cc1
InChIInChI=1S/C19H25N5O4S2/c1-28-15-6-4-14(5-7-15)24-13-20-22-19(24)29-10-18(25)21-16-11-30(26,27)12-17(16)23-8-2-3-9-23/h4-7,13,16-17H,2-3,8-12H2,1H3,(H,21,25)/t16-,17+/m1/s1
InChIKeyWYPHTSGUAWOWOQ-SJORKVTESA-N
MW451.57 g/mol
LogP0.75
Rot. Bonds7

About N-[(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 52531584) has the molecular formula C19H25N5O4S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID52531584
Molecular FormulaC19H25N5O4S2
Molecular Weight451.57 g/mol
Exact Mass451.13
IUPAC NameN-[(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2N2CCCC2)cc1
InChIInChI=1S/C19H25N5O4S2/c1-28-15-6-4-14(5-7-15)24-13-20-22-19(24)29-10-18(25)21-16-11-30(26,27)12-17(16)23-8-2-3-9-23/h4-7,13,16-17H,2-3,8-12H2,1H3,(H,21,25)/t16-,17+/m1/s1
InChIKeyWYPHTSGUAWOWOQ-SJORKVTESA-N
XLogP0.75
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 46462394
N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2999358
N-(4-cyclopentyloxyphenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55564555
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 40649289
N-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40631180
N-(4-cyanophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40631173
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methoxy-3-pyridinyl)acetamide
CID 46583850
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(oxolan-2-yl)ethyl]acetamide
CID 55571319
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 55327177
N-[2-(4-methoxyphenyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31922303
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 46582192
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112786995

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 52531584) is N-[(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2cnnc2SCC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2N2CCCC2)cc1.
What is the InChIKey of N-[(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WYPHTSGUAWOWOQ-SJORKVTESA-N. The full InChI is InChI=1S/C19H25N5O4S2/c1-28-15-6-4-14(5-7-15)24-13-20-22-19(24)29-10-18(25)21-16-11-30(26,27)12-17(16)23-8-2-3-9-23/h4-7,13,16-17H,2-3,8-12H2,1H3,(H,21,25)/t16-,17+/m1/s1.
What are the key properties of N-[(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 451.57 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 52531584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).