N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide

C17H23N5O3S — CID 40823590

IUPACN-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
SMILESCCn1c(SCC(N)=O)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C17H23N5O3S/c1-4-22-16(20-21-17(22)26-10-14(18)23)11(2)19-15(24)9-12-5-7-13(25-3)8-6-12/h5-8,11H,4,9-10H2,1-3H3,(H2,18,23)(H,19,24)/t11-/m0/s1
InChIKeyZVGCFOKMNCNBRY-NSHDSACASA-N
MW377.47 g/mol
LogP1.30
Rot. Bonds9

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

N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 40823590) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
PubChem CID40823590
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC NameN-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
SMILESCCn1c(SCC(N)=O)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C17H23N5O3S/c1-4-22-16(20-21-17(22)26-10-14(18)23)11(2)19-15(24)9-12-5-7-13(25-3)8-6-12/h5-8,11H,4,9-10H2,1-3H3,(H2,18,23)(H,19,24)/t11-/m0/s1
InChIKeyZVGCFOKMNCNBRY-NSHDSACASA-N
XLogP1.30
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 124525874
N-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 124546166
N-[1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 5185681
N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 92993309
N-[(1R)-1-[4-ethyl-5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 40989950
2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306996
N-[(1S)-1-[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 124549972
N-[(1R)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 124525881
N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 2964982
N-[(1R)-1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 40836461
N-[1-[4-ethyl-5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 4043719
N-[(1S)-1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 124553760

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide (CID 40823590) is N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide is CCn1c(SCC(N)=O)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1.
What is the InChIKey of N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is ZVGCFOKMNCNBRY-NSHDSACASA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-4-22-16(20-21-17(22)26-10-14(18)23)11(2)19-15(24)9-12-5-7-13(25-3)8-6-12/h5-8,11H,4,9-10H2,1-3H3,(H2,18,23)(H,19,24)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide?
N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 377.47 g/mol, XLogP of 1.30, 9 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-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 40823590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).