N-[4-[(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide

C18H22N4O3S — CID 40749440

IUPACN-[4-[(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)[C@H](C)Sc2n[nH]c(=O)n2C2CC2)cc1
InChIInChI=1S/C18H22N4O3S/c1-10(2)16(24)19-13-6-4-12(5-7-13)15(23)11(3)26-18-21-20-17(25)22(18)14-8-9-14/h4-7,10-11,14H,8-9H2,1-3H3,(H,19,24)(H,20,25)/t11-/m0/s1
InChIKeyAJLAMNZHIUPZSX-NSHDSACASA-N
MW374.47 g/mol
LogP2.86
Rot. Bonds7

About N-[4-[(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide

N-[4-[(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide (PubChem CID 40749440) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is N-[4-[(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide
PubChem CID40749440
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC NameN-[4-[(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)[C@H](C)Sc2n[nH]c(=O)n2C2CC2)cc1
InChIInChI=1S/C18H22N4O3S/c1-10(2)16(24)19-13-6-4-12(5-7-13)15(23)11(3)26-18-21-20-17(25)22(18)14-8-9-14/h4-7,10-11,14H,8-9H2,1-3H3,(H,19,24)(H,20,25)/t11-/m0/s1
InChIKeyAJLAMNZHIUPZSX-NSHDSACASA-N
XLogP2.86
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 17416630
N-[4-[(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide
CID 8723646
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-3-methylbutanamide
CID 17412393
N-[4-[(2R)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide
CID 9457484
(2R)-N-(3-chloro-4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8889944
(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide
CID 41143427
(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 9347127
N-[4-[(2R)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]acetamide
CID 8723572
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9-ethylcarbazol-3-yl)propanamide
CID 18273679
(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9-ethylcarbazol-3-yl)propanamide
CID 40749089
N-[4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide
CID 51209825
(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 8889928

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide (CID 40749440) is N-[4-[(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(C(=O)[C@H](C)Sc2n[nH]c(=O)n2C2CC2)cc1.
What is the InChIKey of N-[4-[(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide?
The InChIKey is AJLAMNZHIUPZSX-NSHDSACASA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-10(2)16(24)19-13-6-4-12(5-7-13)15(23)11(3)26-18-21-20-17(25)22(18)14-8-9-14/h4-7,10-11,14H,8-9H2,1-3H3,(H,19,24)(H,20,25)/t11-/m0/s1.
What are the key properties of N-[4-[(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide?
N-[4-[(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide has a molecular weight of 374.47 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 40749440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).