1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine

C27H39N5OS — CID 42437685

IUPAC1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
SMILESCOc1cccc(-n2c(SCCN3CCCC3)nnc2C2CCN(C[C@@H]3CC=CCC3)CC2)c1
InChIInChI=1S/C27H39N5OS/c1-33-25-11-7-10-24(20-25)32-26(28-29-27(32)34-19-18-30-14-5-6-15-30)23-12-16-31(17-13-23)21-22-8-3-2-4-9-22/h2-3,7,10-11,20,22-23H,4-6,8-9,12-19,21H2,1H3/t22-/m1/s1
InChIKeyYYVZREUWSISFMR-JOCHJYFZSA-N
MW481.71 g/mol
LogP5.00
Rot. Bonds9

About 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine

1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine (PubChem CID 42437685) has the molecular formula C27H39N5OS and a molecular weight of 481.71 g/mol. Its IUPAC name is 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
PubChem CID42437685
Molecular FormulaC27H39N5OS
Molecular Weight481.71 g/mol
Exact Mass481.29
IUPAC Name1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
SMILESCOc1cccc(-n2c(SCCN3CCCC3)nnc2C2CCN(C[C@@H]3CC=CCC3)CC2)c1
InChIInChI=1S/C27H39N5OS/c1-33-25-11-7-10-24(20-25)32-26(28-29-27(32)34-19-18-30-14-5-6-15-30)23-12-16-31(17-13-23)21-22-8-3-2-4-9-22/h2-3,7,10-11,20,22-23H,4-6,8-9,12-19,21H2,1H3/t22-/m1/s1
InChIKeyYYVZREUWSISFMR-JOCHJYFZSA-N
XLogP5.00
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.71
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine
CID 42481149
3-[[4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 45218671
1-[[5-(methoxymethyl)furan-2-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
CID 45241142
1-[(Z)-2-chloro-3-phenylprop-2-enyl]-4-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]piperidine
CID 26334094
1-[2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine
CID 60542225
[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid
CID 17385000
(2R)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol
CID 31569922
3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799246
2-[2-[(3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 124959646
3-(3-methoxyphenyl)-6-(2-piperidin-1-ylethylsulfanyl)pyridazine
CID 7672473
3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 60529200
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 7316736

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine (CID 42437685) is 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine is COc1cccc(-n2c(SCCN3CCCC3)nnc2C2CCN(C[C@@H]3CC=CCC3)CC2)c1.
What is the InChIKey of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
The InChIKey is YYVZREUWSISFMR-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H39N5OS/c1-33-25-11-7-10-24(20-25)32-26(28-29-27(32)34-19-18-30-14-5-6-15-30)23-12-16-31(17-13-23)21-22-8-3-2-4-9-22/h2-3,7,10-11,20,22-23H,4-6,8-9,12-19,21H2,1H3/t22-/m1/s1.
What are the key properties of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine has a molecular weight of 481.71 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 42437685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).