[1-[(4-methylsulfanylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol

C19H30N2OS — CID 91778869

IUPAC[1-[(4-methylsulfanylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol
SMILESCSc1ccc(CN2CCC(CO)(CN3CCCC3)CC2)cc1
InChIInChI=1S/C19H30N2OS/c1-23-18-6-4-17(5-7-18)14-20-12-8-19(16-22,9-13-20)15-21-10-2-3-11-21/h4-7,22H,2-3,8-16H2,1H3
InChIKeyTUCDHXIINUPHQN-UHFFFAOYSA-N
MW334.53 g/mol
LogP3.08
Rot. Bonds6

About [1-[(4-methylsulfanylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol

[1-[(4-methylsulfanylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol (PubChem CID 91778869) has the molecular formula C19H30N2OS and a molecular weight of 334.53 g/mol. Its IUPAC name is [1-[(4-methylsulfanylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[(4-methylsulfanylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol
PubChem CID91778869
Molecular FormulaC19H30N2OS
Molecular Weight334.53 g/mol
Exact Mass334.21
IUPAC Name[1-[(4-methylsulfanylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol
SMILESCSc1ccc(CN2CCC(CO)(CN3CCCC3)CC2)cc1
InChIInChI=1S/C19H30N2OS/c1-23-18-6-4-17(5-7-18)14-20-12-8-19(16-22,9-13-20)15-21-10-2-3-11-21/h4-7,22H,2-3,8-16H2,1H3
InChIKeyTUCDHXIINUPHQN-UHFFFAOYSA-N
XLogP3.08
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-methylsulfanylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol?
The IUPAC name of [1-[(4-methylsulfanylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol (CID 91778869) is [1-[(4-methylsulfanylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol.
What is the SMILES notation for [1-[(4-methylsulfanylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol?
The canonical SMILES for [1-[(4-methylsulfanylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol is CSc1ccc(CN2CCC(CO)(CN3CCCC3)CC2)cc1.
What is the InChIKey of [1-[(4-methylsulfanylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol?
The InChIKey is TUCDHXIINUPHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2OS/c1-23-18-6-4-17(5-7-18)14-20-12-8-19(16-22,9-13-20)15-21-10-2-3-11-21/h4-7,22H,2-3,8-16H2,1H3.
What are the key properties of [1-[(4-methylsulfanylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol?
[1-[(4-methylsulfanylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol has a molecular weight of 334.53 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methylsulfanylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol is sourced from PubChem (CID 91778869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).