N-[(1R)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methylpropanamide

C22H32N4OS — CID 42449971

IUPACN-[(1R)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H](Cc1ccccc1)c1nnc(SCC2CCCCC2)n1C
InChIInChI=1S/C22H32N4OS/c1-16(2)21(27)23-19(14-17-10-6-4-7-11-17)20-24-25-22(26(20)3)28-15-18-12-8-5-9-13-18/h4,6-7,10-11,16,18-19H,5,8-9,12-15H2,1-3H3,(H,23,27)/t19-/m1/s1
InChIKeyQHVDHGSZQSJHMJ-LJQANCHMSA-N
MW400.59 g/mol
LogP4.54
Rot. Bonds8

About N-[(1R)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methylpropanamide

N-[(1R)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methylpropanamide (PubChem CID 42449971) has the molecular formula C22H32N4OS and a molecular weight of 400.59 g/mol. Its IUPAC name is N-[(1R)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methylpropanamide
PubChem CID42449971
Molecular FormulaC22H32N4OS
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC NameN-[(1R)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H](Cc1ccccc1)c1nnc(SCC2CCCCC2)n1C
InChIInChI=1S/C22H32N4OS/c1-16(2)21(27)23-19(14-17-10-6-4-7-11-17)20-24-25-22(26(20)3)28-15-18-12-8-5-9-13-18/h4,6-7,10-11,16,18-19H,5,8-9,12-15H2,1-3H3,(H,23,27)/t19-/m1/s1
InChIKeyQHVDHGSZQSJHMJ-LJQANCHMSA-N
XLogP4.54
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methylpropanamide?
The IUPAC name of N-[(1R)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methylpropanamide (CID 42449971) is N-[(1R)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methylpropanamide.
What is the SMILES notation for N-[(1R)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methylpropanamide?
The canonical SMILES for N-[(1R)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methylpropanamide is CC(C)C(=O)N[C@H](Cc1ccccc1)c1nnc(SCC2CCCCC2)n1C.
What is the InChIKey of N-[(1R)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methylpropanamide?
The InChIKey is QHVDHGSZQSJHMJ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H32N4OS/c1-16(2)21(27)23-19(14-17-10-6-4-7-11-17)20-24-25-22(26(20)3)28-15-18-12-8-5-9-13-18/h4,6-7,10-11,16,18-19H,5,8-9,12-15H2,1-3H3,(H,23,27)/t19-/m1/s1.
What are the key properties of N-[(1R)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methylpropanamide?
N-[(1R)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methylpropanamide has a molecular weight of 400.59 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methylpropanamide is sourced from PubChem (CID 42449971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).