N-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H25N5O3S2 — CID 24521108

IUPACN-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(NC(=O)NC(=O)CSc2nnc(-c3cccs3)n2CC2CCCO2)c1C
InChIInChI=1S/C22H25N5O3S2/c1-14-6-3-8-17(15(14)2)23-21(29)24-19(28)13-32-22-26-25-20(18-9-5-11-31-18)27(22)12-16-7-4-10-30-16/h3,5-6,8-9,11,16H,4,7,10,12-13H2,1-2H3,(H2,23,24,28,29)
InChIKeyOAEWXELQEJTUCR-UHFFFAOYSA-N
MW471.61 g/mol
LogP4.24
Rot. Bonds7

About N-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 24521108) has the molecular formula C22H25N5O3S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is N-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID24521108
Molecular FormulaC22H25N5O3S2
Molecular Weight471.61 g/mol
Exact Mass471.14
IUPAC NameN-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(NC(=O)NC(=O)CSc2nnc(-c3cccs3)n2CC2CCCO2)c1C
InChIInChI=1S/C22H25N5O3S2/c1-14-6-3-8-17(15(14)2)23-21(29)24-19(28)13-32-22-26-25-20(18-9-5-11-31-18)27(22)12-16-7-4-10-30-16/h3,5-6,8-9,11,16H,4,7,10,12-13H2,1-2H3,(H2,23,24,28,29)
InChIKeyOAEWXELQEJTUCR-UHFFFAOYSA-N
XLogP4.24
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
N-tert-butyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071869
N-cyclopropyl-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19725395
methyl 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3950973
N-(3,5-dimethylphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537563
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
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 19725376
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537525
2-[[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 2462446
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 46668904
N-cyclopropyl-2-[[2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 16537601
N-(3,4-dichlorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537535

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 24521108) is N-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cccc(NC(=O)NC(=O)CSc2nnc(-c3cccs3)n2CC2CCCO2)c1C.
What is the InChIKey of N-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OAEWXELQEJTUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S2/c1-14-6-3-8-17(15(14)2)23-21(29)24-19(28)13-32-22-26-25-20(18-9-5-11-31-18)27(22)12-16-7-4-10-30-16/h3,5-6,8-9,11,16H,4,7,10,12-13H2,1-2H3,(H2,23,24,28,29).
What are the key properties of N-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 471.61 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 24521108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).