N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,5-dimethoxybenzamide

C27H27FN4O3S — CID 26350260

IUPACN-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,5-dimethoxybenzamide
SMILESCOc1ccc(OC)c(C(=O)N[C@@H](Cc2ccccc2)c2nnc(SCc3ccccc3F)n2C)c1
InChIInChI=1S/C27H27FN4O3S/c1-32-25(30-31-27(32)36-17-19-11-7-8-12-22(19)28)23(15-18-9-5-4-6-10-18)29-26(33)21-16-20(34-2)13-14-24(21)35-3/h4-14,16,23H,15,17H2,1-3H3,(H,29,33)/t23-/m0/s1
InChIKeyBDIGHNCXLMBGEI-QHCPKHFHSA-N
MW506.60 g/mol
LogP4.98
Rot. Bonds10

About N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,5-dimethoxybenzamide

N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,5-dimethoxybenzamide (PubChem CID 26350260) has the molecular formula C27H27FN4O3S and a molecular weight of 506.60 g/mol. Its IUPAC name is N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,5-dimethoxybenzamide
PubChem CID26350260
Molecular FormulaC27H27FN4O3S
Molecular Weight506.60 g/mol
Exact Mass506.18
IUPAC NameN-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,5-dimethoxybenzamide
SMILESCOc1ccc(OC)c(C(=O)N[C@@H](Cc2ccccc2)c2nnc(SCc3ccccc3F)n2C)c1
InChIInChI=1S/C27H27FN4O3S/c1-32-25(30-31-27(32)36-17-19-11-7-8-12-22(19)28)23(15-18-9-5-4-6-10-18)29-26(33)21-16-20(34-2)13-14-24(21)35-3/h4-14,16,23H,15,17H2,1-3H3,(H,29,33)/t23-/m0/s1
InChIKeyBDIGHNCXLMBGEI-QHCPKHFHSA-N
XLogP4.98
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,3-dimethoxybenzamide
CID 26348249
N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 74501864
N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide
CID 45179169
N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 45233639
4-methoxy-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 45203693
N-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide
CID 45220415
N-[1-(3,4-dimethoxyphenyl)-2-phenylethyl]-2-fluorobenzamide
CID 171987201
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2,5-dimethoxybenzamide
CID 51196870
1-(2,4-dimethoxyphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 3337716
4-fluoro-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 3732705
1-(2,5-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7886337
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide
CID 42746698

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,5-dimethoxybenzamide?
The IUPAC name of N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,5-dimethoxybenzamide (CID 26350260) is N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,5-dimethoxybenzamide.
What is the SMILES notation for N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,5-dimethoxybenzamide?
The canonical SMILES for N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,5-dimethoxybenzamide is COc1ccc(OC)c(C(=O)N[C@@H](Cc2ccccc2)c2nnc(SCc3ccccc3F)n2C)c1.
What is the InChIKey of N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,5-dimethoxybenzamide?
The InChIKey is BDIGHNCXLMBGEI-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27FN4O3S/c1-32-25(30-31-27(32)36-17-19-11-7-8-12-22(19)28)23(15-18-9-5-4-6-10-18)29-26(33)21-16-20(34-2)13-14-24(21)35-3/h4-14,16,23H,15,17H2,1-3H3,(H,29,33)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,5-dimethoxybenzamide?
N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,5-dimethoxybenzamide has a molecular weight of 506.60 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2,5-dimethoxybenzamide is sourced from PubChem (CID 26350260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).