N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide

C19H25N5O3S — CID 40823594

IUPACN-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
SMILESC=CCn1c(SCC(N)=O)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C
InChIInChI=1S/C19H25N5O3S/c1-5-10-24-17(22-23-19(24)28-11-15(20)25)16(12(2)3)21-18(26)13-6-8-14(27-4)9-7-13/h5-9,12,16H,1,10-11H2,2-4H3,(H2,20,25)(H,21,26)/t16-/m0/s1
InChIKeyOERANQBJVJOFTN-INIZCTEOSA-N
MW403.51 g/mol
LogP2.18
Rot. Bonds10

About N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide

N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide (PubChem CID 40823594) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
PubChem CID40823594
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC NameN-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
SMILESC=CCn1c(SCC(N)=O)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C
InChIInChI=1S/C19H25N5O3S/c1-5-10-24-17(22-23-19(24)28-11-15(20)25)16(12(2)3)21-18(26)13-6-8-14(27-4)9-7-13/h5-9,12,16H,1,10-11H2,2-4H3,(H2,20,25)(H,21,26)/t16-/m0/s1
InChIKeyOERANQBJVJOFTN-INIZCTEOSA-N
XLogP2.18
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 2221797
N-[(1S)-1-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126347829
N-[(1R)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
CID 124550443
4-methoxy-N-[2-methyl-1-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 4040707
N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
CID 124553586
4-methoxy-N-[(1R)-2-methyl-1-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 124555180
N-[(1S)-1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126358718
2-[[5-[(1S)-2-hydroxy-1-[(4-methoxybenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95795018
4-methyl-N-[(1S)-2-methyl-1-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126360268
ethyl 4-[[2-[[5-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126359015
N-[(1R)-1-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126361556
N-[(1R)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126363055

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide?
The IUPAC name of N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide (CID 40823594) is N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide.
What is the SMILES notation for N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide?
The canonical SMILES for N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide is C=CCn1c(SCC(N)=O)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C.
What is the InChIKey of N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide?
The InChIKey is OERANQBJVJOFTN-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-5-10-24-17(22-23-19(24)28-11-15(20)25)16(12(2)3)21-18(26)13-6-8-14(27-4)9-7-13/h5-9,12,16H,1,10-11H2,2-4H3,(H2,20,25)(H,21,26)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide?
N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide has a molecular weight of 403.51 g/mol, XLogP of 2.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide is sourced from PubChem (CID 40823594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).