N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methylsulfanyl-N-(pyridin-4-ylmethyl)propan-1-amine

C19H33N3OS — CID 42394878

IUPACN-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methylsulfanyl-N-(pyridin-4-ylmethyl)propan-1-amine
SMILESCOCCN1CCC(CN(CCCSC)Cc2ccncc2)CC1
InChIInChI=1S/C19H33N3OS/c1-23-14-13-21-11-6-19(7-12-21)17-22(10-3-15-24-2)16-18-4-8-20-9-5-18/h4-5,8-9,19H,3,6-7,10-17H2,1-2H3
InChIKeyRVNIUXXYTIEDRL-UHFFFAOYSA-N
MW351.56 g/mol
LogP3.00
Rot. Bonds11

About N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methylsulfanyl-N-(pyridin-4-ylmethyl)propan-1-amine

N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methylsulfanyl-N-(pyridin-4-ylmethyl)propan-1-amine (PubChem CID 42394878) has the molecular formula C19H33N3OS and a molecular weight of 351.56 g/mol. Its IUPAC name is N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methylsulfanyl-N-(pyridin-4-ylmethyl)propan-1-amine.

Molecular Properties

Compound NameN-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methylsulfanyl-N-(pyridin-4-ylmethyl)propan-1-amine
PubChem CID42394878
Molecular FormulaC19H33N3OS
Molecular Weight351.56 g/mol
Exact Mass351.23
IUPAC NameN-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methylsulfanyl-N-(pyridin-4-ylmethyl)propan-1-amine
SMILESCOCCN1CCC(CN(CCCSC)Cc2ccncc2)CC1
InChIInChI=1S/C19H33N3OS/c1-23-14-13-21-11-6-19(7-12-21)17-22(10-3-15-24-2)16-18-4-8-20-9-5-18/h4-5,8-9,19H,3,6-7,10-17H2,1-2H3
InChIKeyRVNIUXXYTIEDRL-UHFFFAOYSA-N
XLogP3.00
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.56
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methylsulfanyl-N-(pyridin-4-ylmethyl)propan-1-amine?
The IUPAC name of N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methylsulfanyl-N-(pyridin-4-ylmethyl)propan-1-amine (CID 42394878) is N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methylsulfanyl-N-(pyridin-4-ylmethyl)propan-1-amine.
What is the SMILES notation for N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methylsulfanyl-N-(pyridin-4-ylmethyl)propan-1-amine?
The canonical SMILES for N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methylsulfanyl-N-(pyridin-4-ylmethyl)propan-1-amine is COCCN1CCC(CN(CCCSC)Cc2ccncc2)CC1.
What is the InChIKey of N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methylsulfanyl-N-(pyridin-4-ylmethyl)propan-1-amine?
The InChIKey is RVNIUXXYTIEDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3OS/c1-23-14-13-21-11-6-19(7-12-21)17-22(10-3-15-24-2)16-18-4-8-20-9-5-18/h4-5,8-9,19H,3,6-7,10-17H2,1-2H3.
What are the key properties of N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methylsulfanyl-N-(pyridin-4-ylmethyl)propan-1-amine?
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methylsulfanyl-N-(pyridin-4-ylmethyl)propan-1-amine has a molecular weight of 351.56 g/mol, XLogP of 3.00, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methylsulfanyl-N-(pyridin-4-ylmethyl)propan-1-amine is sourced from PubChem (CID 42394878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).