2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide

C19H25N5O4S — CID 46510904

IUPAC2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide
SMILESCOc1ccc(OC)c(NC(=O)C(C)Sc2nnc(C3CC3)n2CCC(N)=O)c1
InChIInChI=1S/C19H25N5O4S/c1-11(18(26)21-14-10-13(27-2)6-7-15(14)28-3)29-19-23-22-17(12-4-5-12)24(19)9-8-16(20)25/h6-7,10-12H,4-5,8-9H2,1-3H3,(H2,20,25)(H,21,26)
InChIKeyDYTOMLRAVFSQPN-UHFFFAOYSA-N
MW419.51 g/mol
LogP2.17
Rot. Bonds10

About 2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide

2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide (PubChem CID 46510904) has the molecular formula C19H25N5O4S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide
PubChem CID46510904
Molecular FormulaC19H25N5O4S
Molecular Weight419.51 g/mol
Exact Mass419.16
IUPAC Name2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide
SMILESCOc1ccc(OC)c(NC(=O)C(C)Sc2nnc(C3CC3)n2CCC(N)=O)c1
InChIInChI=1S/C19H25N5O4S/c1-11(18(26)21-14-10-13(27-2)6-7-15(14)28-3)29-19-23-22-17(12-4-5-12)24(19)9-8-16(20)25/h6-7,10-12H,4-5,8-9H2,1-3H3,(H2,20,25)(H,21,26)
InChIKeyDYTOMLRAVFSQPN-UHFFFAOYSA-N
XLogP2.17
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
CID 8959833
2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide
CID 46528146
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426825
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 8724013
2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylpropanamide
CID 86919467
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 44640765
(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide
CID 8959791
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 8959812
N-(2,5-dimethoxyphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46826838
3-[3-cyclopropyl-5-[2-[[1-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 46528193
(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 9026635
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 8723807

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide?
The IUPAC name of 2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide (CID 46510904) is 2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide.
What is the SMILES notation for 2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide?
The canonical SMILES for 2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide is COc1ccc(OC)c(NC(=O)C(C)Sc2nnc(C3CC3)n2CCC(N)=O)c1.
What is the InChIKey of 2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide?
The InChIKey is DYTOMLRAVFSQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4S/c1-11(18(26)21-14-10-13(27-2)6-7-15(14)28-3)29-19-23-22-17(12-4-5-12)24(19)9-8-16(20)25/h6-7,10-12H,4-5,8-9H2,1-3H3,(H2,20,25)(H,21,26).
What are the key properties of 2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide?
2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide has a molecular weight of 419.51 g/mol, XLogP of 2.17, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide is sourced from PubChem (CID 46510904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).