4-[[3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methyl]thiomorpholine

C21H33N3S — CID 10316432

IUPAC4-[[3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methyl]thiomorpholine
SMILESc1cc(CN2CCSCC2)cc(N2CCC(CN3CCCC3)CC2)c1
InChIInChI=1S/C21H33N3S/c1-2-9-22(8-1)17-19-6-10-24(11-7-19)21-5-3-4-20(16-21)18-23-12-14-25-15-13-23/h3-5,16,19H,1-2,6-15,17-18H2
InChIKeyIFMBHNNPGHQVGS-UHFFFAOYSA-N
MW359.58 g/mol
LogP3.55
Rot. Bonds5

About 4-[[3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methyl]thiomorpholine

4-[[3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methyl]thiomorpholine (PubChem CID 10316432) has the molecular formula C21H33N3S and a molecular weight of 359.58 g/mol. Its IUPAC name is 4-[[3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methyl]thiomorpholine.

Molecular Properties

Compound Name4-[[3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methyl]thiomorpholine
PubChem CID10316432
Molecular FormulaC21H33N3S
Molecular Weight359.58 g/mol
Exact Mass359.24
IUPAC Name4-[[3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methyl]thiomorpholine
SMILESc1cc(CN2CCSCC2)cc(N2CCC(CN3CCCC3)CC2)c1
InChIInChI=1S/C21H33N3S/c1-2-9-22(8-1)17-19-6-10-24(11-7-19)21-5-3-4-20(16-21)18-23-12-14-25-15-13-23/h3-5,16,19H,1-2,6-15,17-18H2
InChIKeyIFMBHNNPGHQVGS-UHFFFAOYSA-N
XLogP3.55
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.58
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;4-[[3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methyl]morpholine
CID 142888836
3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline
CID 61440176
4-[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]aniline
CID 177362384
cyclohexyl-[3-(thiomorpholin-4-ylmethyl)phenyl]methanone
CID 24725004
3-[4-(cyclopentylmethyl)piperazin-1-yl]aniline
CID 61344824
4-[(3-methoxyphenyl)methyl]thiomorpholine
CID 763908
4-[(3-ethynylphenyl)methyl]thiomorpholine
CID 145321130
[3-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methanamine
CID 102813941
1-benzyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 71930473
4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pyridine
CID 70759625
1-[(1-phenylpyrrolidin-3-yl)methyl]piperidine
CID 171069499
4-[[1-[(3-bromophenyl)methyl]piperidin-4-yl]methyl]morpholine
CID 60503694

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methyl]thiomorpholine?
The IUPAC name of 4-[[3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methyl]thiomorpholine (CID 10316432) is 4-[[3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methyl]thiomorpholine.
What is the SMILES notation for 4-[[3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methyl]thiomorpholine?
The canonical SMILES for 4-[[3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methyl]thiomorpholine is c1cc(CN2CCSCC2)cc(N2CCC(CN3CCCC3)CC2)c1.
What is the InChIKey of 4-[[3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methyl]thiomorpholine?
The InChIKey is IFMBHNNPGHQVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3S/c1-2-9-22(8-1)17-19-6-10-24(11-7-19)21-5-3-4-20(16-21)18-23-12-14-25-15-13-23/h3-5,16,19H,1-2,6-15,17-18H2.
What are the key properties of 4-[[3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methyl]thiomorpholine?
4-[[3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methyl]thiomorpholine has a molecular weight of 359.58 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methyl]thiomorpholine is sourced from PubChem (CID 10316432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).