N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

C17H23N5O2S — CID 51156929

IUPACN-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCCN(CC(=O)NC(C)C)C(=O)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C17H23N5O2S/c1-4-22(9-15(23)20-12(2)3)16(24)14-7-5-13(6-8-14)10-25-17-18-11-19-21-17/h5-8,11-12H,4,9-10H2,1-3H3,(H,20,23)(H,18,19,21)
InChIKeyJYVDXJJEPHBVSE-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.08
Rot. Bonds8

About N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (PubChem CID 51156929) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
PubChem CID51156929
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC NameN-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCCN(CC(=O)NC(C)C)C(=O)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C17H23N5O2S/c1-4-22(9-15(23)20-12(2)3)16(24)14-7-5-13(6-8-14)10-25-17-18-11-19-21-17/h5-8,11-12H,4,9-10H2,1-3H3,(H,20,23)(H,18,19,21)
InChIKeyJYVDXJJEPHBVSE-UHFFFAOYSA-N
XLogP2.08
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 8892305
N-[(2R)-2-(ethylamino)propyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride
CID 120654034
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 2478840
N-[1-(2-methylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 24594477
(2R)-4-methyl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]pentanoic acid
CID 119363142
N-ethyl-4-methoxy-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 47105894
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78771299
N-methyl-N-piperidin-4-yl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 119441420
N-(2-hydroxyethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78795124
4-chloro-N-propan-2-yl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide
CID 56583064
5-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]pyridine-2-carboxylic acid
CID 60725372
N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 92814322

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The IUPAC name of N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (CID 51156929) is N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is CCN(CC(=O)NC(C)C)C(=O)c1ccc(CSc2ncn[nH]2)cc1.
What is the InChIKey of N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The InChIKey is JYVDXJJEPHBVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-4-22(9-15(23)20-12(2)3)16(24)14-7-5-13(6-8-14)10-25-17-18-11-19-21-17/h5-8,11-12H,4,9-10H2,1-3H3,(H,20,23)(H,18,19,21).
What are the key properties of N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide has a molecular weight of 361.47 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 51156929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).