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

C22H25N5O2S2 — CID 24651830

IUPAC2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
SMILESCc1ccc(NC(=O)NC(=O)C(C)Sc2nnc(Cc3cccs3)n2C2CC2)c(C)c1
InChIInChI=1S/C22H25N5O2S2/c1-13-6-9-18(14(2)11-13)23-21(29)24-20(28)15(3)31-22-26-25-19(27(22)16-7-8-16)12-17-5-4-10-30-17/h4-6,9-11,15-16H,7-8,12H2,1-3H3,(H2,23,24,28,29)
InChIKeyXUHRRROQIXNDDG-UHFFFAOYSA-N
MW455.61 g/mol
LogP4.71
Rot. Bonds7

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

2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide (PubChem CID 24651830) has the molecular formula C22H25N5O2S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide.

Molecular Properties

Compound Name2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
PubChem CID24651830
Molecular FormulaC22H25N5O2S2
Molecular Weight455.61 g/mol
Exact Mass455.14
IUPAC Name2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
SMILESCc1ccc(NC(=O)NC(=O)C(C)Sc2nnc(Cc3cccs3)n2C2CC2)c(C)c1
InChIInChI=1S/C22H25N5O2S2/c1-13-6-9-18(14(2)11-13)23-21(29)24-20(28)15(3)31-22-26-25-19(27(22)16-7-8-16)12-17-5-4-10-30-17/h4-6,9-11,15-16H,7-8,12H2,1-3H3,(H2,23,24,28,29)
InChIKeyXUHRRROQIXNDDG-UHFFFAOYSA-N
XLogP4.71
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(cyclopentylcarbamoyl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9383207
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 51307158
methyl N-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate
CID 9383160
(2S)-N-cyclopropyl-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7662399
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 51202616
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 46626380
(2S)-N-cyclopentyl-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7662454
(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 25445578
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide
CID 75855913
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylpropanamide
CID 86919053
(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 41135973
(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
CID 40818960

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide?
The IUPAC name of 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide (CID 24651830) is 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide.
What is the SMILES notation for 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide?
The canonical SMILES for 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide is Cc1ccc(NC(=O)NC(=O)C(C)Sc2nnc(Cc3cccs3)n2C2CC2)c(C)c1.
What is the InChIKey of 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide?
The InChIKey is XUHRRROQIXNDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S2/c1-13-6-9-18(14(2)11-13)23-21(29)24-20(28)15(3)31-22-26-25-19(27(22)16-7-8-16)12-17-5-4-10-30-17/h4-6,9-11,15-16H,7-8,12H2,1-3H3,(H2,23,24,28,29).
What are the key properties of 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide?
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide has a molecular weight of 455.61 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide is sourced from PubChem (CID 24651830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).