[(3S,4S)-4-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol

C16H26N2OS — CID 91910129

IUPAC[(3S,4S)-4-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol
SMILESCc1ccc(CN2CCC([C@@H]3CNC[C@H]3CO)CC2)s1
InChIInChI=1S/C16H26N2OS/c1-12-2-3-15(20-12)10-18-6-4-13(5-7-18)16-9-17-8-14(16)11-19/h2-3,13-14,16-17,19H,4-11H2,1H3/t14-,16-/m0/s1
InChIKeyFWMAYCNTXNJDSM-HOCLYGCPSA-N
MW294.46 g/mol
LogP2.10
Rot. Bonds4

About [(3S,4S)-4-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol

[(3S,4S)-4-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol (PubChem CID 91910129) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is [(3S,4S)-4-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4S)-4-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol
PubChem CID91910129
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC Name[(3S,4S)-4-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol
SMILESCc1ccc(CN2CCC([C@@H]3CNC[C@H]3CO)CC2)s1
InChIInChI=1S/C16H26N2OS/c1-12-2-3-15(20-12)10-18-6-4-13(5-7-18)16-9-17-8-14(16)11-19/h2-3,13-14,16-17,19H,4-11H2,1H3/t14-,16-/m0/s1
InChIKeyFWMAYCNTXNJDSM-HOCLYGCPSA-N
XLogP2.10
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4S)-4-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol (CID 91910129) is [(3S,4S)-4-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4S)-4-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4S)-4-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol is Cc1ccc(CN2CCC([C@@H]3CNC[C@H]3CO)CC2)s1.
What is the InChIKey of [(3S,4S)-4-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol?
The InChIKey is FWMAYCNTXNJDSM-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-12-2-3-15(20-12)10-18-6-4-13(5-7-18)16-9-17-8-14(16)11-19/h2-3,13-14,16-17,19H,4-11H2,1H3/t14-,16-/m0/s1.
What are the key properties of [(3S,4S)-4-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol?
[(3S,4S)-4-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol has a molecular weight of 294.46 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 91910129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).