2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide

C20H28ClN5O3S — CID 55425202

IUPAC2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)Sc1nnc(CCC(N)=O)n1CC(C)C
InChIInChI=1S/C20H28ClN5O3S/c1-11(2)10-26-18(7-6-17(22)27)24-25-20(26)30-13(4)19(28)23-15-8-12(3)14(21)9-16(15)29-5/h8-9,11,13H,6-7,10H2,1-5H3,(H2,22,27)(H,23,28)
InChIKeyPFASVLAAHNESSA-UHFFFAOYSA-N
MW454.00 g/mol
LogP3.44
Rot. Bonds10

About 2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide

2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide (PubChem CID 55425202) has the molecular formula C20H28ClN5O3S and a molecular weight of 454.00 g/mol. Its IUPAC name is 2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
PubChem CID55425202
Molecular FormulaC20H28ClN5O3S
Molecular Weight454.00 g/mol
Exact Mass453.16
IUPAC Name2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)Sc1nnc(CCC(N)=O)n1CC(C)C
InChIInChI=1S/C20H28ClN5O3S/c1-11(2)10-26-18(7-6-17(22)27)24-25-20(26)30-13(4)19(28)23-15-8-12(3)14(21)9-16(15)29-5/h8-9,11,13H,6-7,10H2,1-5H3,(H2,22,27)(H,23,28)
InChIKeyPFASVLAAHNESSA-UHFFFAOYSA-N
XLogP3.44
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.00
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
CID 46626061
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 9383228
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 8964159
2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
CID 43046753
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 9383221
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 8964103
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 24500487
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 24520232
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55419970
3-[5-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 8964285
(2R)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide
CID 9383743
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)propanamide
CID 9383728

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide?
The IUPAC name of 2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide (CID 55425202) is 2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide.
What is the SMILES notation for 2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide?
The canonical SMILES for 2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide is COc1cc(Cl)c(C)cc1NC(=O)C(C)Sc1nnc(CCC(N)=O)n1CC(C)C.
What is the InChIKey of 2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide?
The InChIKey is PFASVLAAHNESSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5O3S/c1-11(2)10-26-18(7-6-17(22)27)24-25-20(26)30-13(4)19(28)23-15-8-12(3)14(21)9-16(15)29-5/h8-9,11,13H,6-7,10H2,1-5H3,(H2,22,27)(H,23,28).
What are the key properties of 2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide?
2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide has a molecular weight of 454.00 g/mol, XLogP of 3.44, 10 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-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide is sourced from PubChem (CID 55425202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).