(2S)-N-benzyl-N-tert-butyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C20H28N4OS — CID 8959757

IUPAC(2S)-N-benzyl-N-tert-butyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1nnc(S[C@@H](C)C(=O)N(Cc2ccccc2)C(C)(C)C)n1C1CC1
InChIInChI=1S/C20H28N4OS/c1-14(26-19-22-21-15(2)24(19)17-11-12-17)18(25)23(20(3,4)5)13-16-9-7-6-8-10-16/h6-10,14,17H,11-13H2,1-5H3/t14-/m0/s1
InChIKeySAJWRXCJFYLZKV-AWEZNQCLSA-N
MW372.54 g/mol
LogP4.23
Rot. Bonds6

About (2S)-N-benzyl-N-tert-butyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-benzyl-N-tert-butyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 8959757) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is (2S)-N-benzyl-N-tert-butyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-N-tert-butyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID8959757
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name(2S)-N-benzyl-N-tert-butyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1nnc(S[C@@H](C)C(=O)N(Cc2ccccc2)C(C)(C)C)n1C1CC1
InChIInChI=1S/C20H28N4OS/c1-14(26-19-22-21-15(2)24(19)17-11-12-17)18(25)23(20(3,4)5)13-16-9-7-6-8-10-16/h6-10,14,17H,11-13H2,1-5H3/t14-/m0/s1
InChIKeySAJWRXCJFYLZKV-AWEZNQCLSA-N
XLogP4.23
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-N-benzyl-N-tert-butyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-benzyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 8723235
(2R)-N-benzyl-N-tert-butyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8739850
(2R)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide
CID 39967243
(2R)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 8959742
N-benzyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 8631425
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylpropanamide
CID 9377886
N-cyclohexyl-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 55311486
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 8959736
(2R)-N-(1-cyanocyclohexyl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 8959675
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 8959734
(2S)-N-(4-acetamidophenyl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723023
(2R)-N-benzyl-N-tert-butyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8573983

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-N-tert-butyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-benzyl-N-tert-butyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 8959757) is (2S)-N-benzyl-N-tert-butyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-benzyl-N-tert-butyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-benzyl-N-tert-butyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is Cc1nnc(S[C@@H](C)C(=O)N(Cc2ccccc2)C(C)(C)C)n1C1CC1.
What is the InChIKey of (2S)-N-benzyl-N-tert-butyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is SAJWRXCJFYLZKV-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-14(26-19-22-21-15(2)24(19)17-11-12-17)18(25)23(20(3,4)5)13-16-9-7-6-8-10-16/h6-10,14,17H,11-13H2,1-5H3/t14-/m0/s1.
What are the key properties of (2S)-N-benzyl-N-tert-butyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-benzyl-N-tert-butyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 372.54 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-N-tert-butyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 8959757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).