(2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide

C18H25N5O3S — CID 9308735

IUPAC(2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)[C@H](C)Sc2nnc(CCC(N)=O)n2C)cc1
InChIInChI=1S/C18H25N5O3S/c1-12(27-18-22-21-16(23(18)2)9-8-15(19)24)17(25)20-11-10-13-4-6-14(26-3)7-5-13/h4-7,12H,8-11H2,1-3H3,(H2,19,24)(H,20,25)/t12-/m0/s1
InChIKeyMFKMYZDEFVIGLJ-LBPRGKRZSA-N
MW391.50 g/mol
LogP1.08
Rot. Bonds10

About (2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide

(2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide (PubChem CID 9308735) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is (2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
PubChem CID9308735
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name(2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)[C@H](C)Sc2nnc(CCC(N)=O)n2C)cc1
InChIInChI=1S/C18H25N5O3S/c1-12(27-18-22-21-16(23(18)2)9-8-15(19)24)17(25)20-11-10-13-4-6-14(26-3)7-5-13/h4-7,12H,8-11H2,1-3H3,(H2,19,24)(H,20,25)/t12-/m0/s1
InChIKeyMFKMYZDEFVIGLJ-LBPRGKRZSA-N
XLogP1.08
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-[2-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7812861
(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977843
(2R)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 9308721
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 9308719
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46616977
N-[2-(4-methoxyphenyl)ethyl]-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 51234522
N-[2-[5-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 35518548
2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 55418214
(2R)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 9308715
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 9308695
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-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 2508772

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide (CID 9308735) is (2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide is COc1ccc(CCNC(=O)[C@H](C)Sc2nnc(CCC(N)=O)n2C)cc1.
What is the InChIKey of (2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The InChIKey is MFKMYZDEFVIGLJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-12(27-18-22-21-16(23(18)2)9-8-15(19)24)17(25)20-11-10-13-4-6-14(26-3)7-5-13/h4-7,12H,8-11H2,1-3H3,(H2,19,24)(H,20,25)/t12-/m0/s1.
What are the key properties of (2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide has a molecular weight of 391.50 g/mol, XLogP of 1.08, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 9308735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).