N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]-1-methylpiperidin-4-amine

C30H36N6OS — CID 139298264

IUPACN-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]-1-methylpiperidin-4-amine
SMILESCc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCNC1CCN(C)CC1
InChIInChI=1S/C30H36N6OS/c1-23-20-27(13-12-24(23)8-6-17-32-25-14-18-35(2)19-15-25)37-22-29-33-34-30(38-28-10-4-3-5-11-28)36(29)26-9-7-16-31-21-26/h4,7,9-10,12-13,16,20-21,25,28,32H,3,5,11,14-15,17-19,22H2,1-2H3
InChIKeyWUFJPRMYGJDHBZ-UHFFFAOYSA-N
MW528.73 g/mol
LogP4.79
Rot. Bonds8

About N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]-1-methylpiperidin-4-amine

N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]-1-methylpiperidin-4-amine (PubChem CID 139298264) has the molecular formula C30H36N6OS and a molecular weight of 528.73 g/mol. Its IUPAC name is N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]-1-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]-1-methylpiperidin-4-amine
PubChem CID139298264
Molecular FormulaC30H36N6OS
Molecular Weight528.73 g/mol
Exact Mass528.27
IUPAC NameN-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]-1-methylpiperidin-4-amine
SMILESCc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCNC1CCN(C)CC1
InChIInChI=1S/C30H36N6OS/c1-23-20-27(13-12-24(23)8-6-17-32-25-14-18-35(2)19-15-25)37-22-29-33-34-30(38-28-10-4-3-5-11-28)36(29)26-9-7-16-31-21-26/h4,7,9-10,12-13,16,20-21,25,28,32H,3,5,11,14-15,17-19,22H2,1-2H3
InChIKeyWUFJPRMYGJDHBZ-UHFFFAOYSA-N
XLogP4.79
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.73
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]-1-methylpiperidin-4-amine?
The IUPAC name of N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]-1-methylpiperidin-4-amine (CID 139298264) is N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]-1-methylpiperidin-4-amine.
What is the SMILES notation for N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]-1-methylpiperidin-4-amine?
The canonical SMILES for N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]-1-methylpiperidin-4-amine is Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCNC1CCN(C)CC1.
What is the InChIKey of N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]-1-methylpiperidin-4-amine?
The InChIKey is WUFJPRMYGJDHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6OS/c1-23-20-27(13-12-24(23)8-6-17-32-25-14-18-35(2)19-15-25)37-22-29-33-34-30(38-28-10-4-3-5-11-28)36(29)26-9-7-16-31-21-26/h4,7,9-10,12-13,16,20-21,25,28,32H,3,5,11,14-15,17-19,22H2,1-2H3.
What are the key properties of N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]-1-methylpiperidin-4-amine?
N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]-1-methylpiperidin-4-amine has a molecular weight of 528.73 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 139298264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).