2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide

C21H29N5O3S — CID 55541524

IUPAC2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nnc(CCC(N)=O)n2CC2CCCO2)c(C)c1
InChIInChI=1S/C21H29N5O3S/c1-13-6-7-17(14(2)11-13)23-20(28)15(3)30-21-25-24-19(9-8-18(22)27)26(21)12-16-5-4-10-29-16/h6-7,11,15-16H,4-5,8-10,12H2,1-3H3,(H2,22,27)(H,23,28)
InChIKeyAXVSSVAFVMQEOE-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.61
Rot. Bonds9

About 2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide

2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide (PubChem CID 55541524) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide.

Molecular Properties

Compound Name2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide
PubChem CID55541524
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nnc(CCC(N)=O)n2CC2CCCO2)c(C)c1
InChIInChI=1S/C21H29N5O3S/c1-13-6-7-17(14(2)11-13)23-20(28)15(3)30-21-25-24-19(9-8-18(22)27)26(21)12-16-5-4-10-29-16/h6-7,11,15-16H,4-5,8-10,12H2,1-3H3,(H2,22,27)(H,23,28)
InChIKeyAXVSSVAFVMQEOE-UHFFFAOYSA-N
XLogP2.61
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 18286462
2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 18274701
2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 43051352
2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
CID 43046753
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43046568
(2S)-N-[(2,4-dimethylphenyl)carbamoyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 30603410
2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 3168433
3-[4-[[(2S)-oxolan-2-yl]methyl]-5-[(1S)-1-phenylpropyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 52519276
N-(2-methoxy-5-methylphenyl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24601769
(2S)-N-(2-methyl-4-nitrophenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25319959
(2S)-2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 7743330
3-[4-(oxolan-2-ylmethyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]propanamide
CID 75869253

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide?
The IUPAC name of 2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide (CID 55541524) is 2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide.
What is the SMILES notation for 2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide?
The canonical SMILES for 2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide is Cc1ccc(NC(=O)C(C)Sc2nnc(CCC(N)=O)n2CC2CCCO2)c(C)c1.
What is the InChIKey of 2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide?
The InChIKey is AXVSSVAFVMQEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-13-6-7-17(14(2)11-13)23-20(28)15(3)30-21-25-24-19(9-8-18(22)27)26(21)12-16-5-4-10-29-16/h6-7,11,15-16H,4-5,8-10,12H2,1-3H3,(H2,22,27)(H,23,28).
What are the key properties of 2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide?
2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide has a molecular weight of 431.56 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide is sourced from PubChem (CID 55541524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).