1-[3-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]propyl]piperidin-4-ol

C18H27N3OS — CID 111436549

IUPAC1-[3-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]propyl]piperidin-4-ol
SMILESOC1CCN(CCCNCc2cccn2Cc2cccs2)CC1
InChIInChI=1S/C18H27N3OS/c22-17-6-11-20(12-7-17)9-3-8-19-14-16-4-1-10-21(16)15-18-5-2-13-23-18/h1-2,4-5,10,13,17,19,22H,3,6-9,11-12,14-15H2
InChIKeyBTWANSVOSVSUGV-UHFFFAOYSA-N
MW333.50 g/mol
LogP2.53
Rot. Bonds8

About 1-[3-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]propyl]piperidin-4-ol

1-[3-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]propyl]piperidin-4-ol (PubChem CID 111436549) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 1-[3-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]propyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[3-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]propyl]piperidin-4-ol
PubChem CID111436549
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name1-[3-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]propyl]piperidin-4-ol
SMILESOC1CCN(CCCNCc2cccn2Cc2cccs2)CC1
InChIInChI=1S/C18H27N3OS/c22-17-6-11-20(12-7-17)9-3-8-19-14-16-4-1-10-21(16)15-18-5-2-13-23-18/h1-2,4-5,10,13,17,19,22H,3,6-9,11-12,14-15H2
InChIKeyBTWANSVOSVSUGV-UHFFFAOYSA-N
XLogP2.53
TPSA40.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]ethanol
CID 111436535
N-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]cyclopropanamine
CID 64686739
3-piperidin-1-yl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 28657357
N-[(1-ethylpyrrol-2-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 66411495
1-[3-(furan-2-ylmethylamino)propyl]piperidin-4-ol
CID 110929404
N-[(1-ethylpyrrol-2-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 66411888
N-[(1-ethylpyrrol-2-yl)methyl]-2-thiophen-2-ylethanamine
CID 66411681
1-[3-[(4-ethylphenyl)methylamino]propyl]piperidin-4-ol
CID 110906462
1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]-N-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]methanamine
CID 129000660
1-(4-methylphenyl)-2-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]ethanol
CID 111436544
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367388
[1-methyl-2-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]cyclopentyl]methanol
CID 111468879

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]propyl]piperidin-4-ol?
The IUPAC name of 1-[3-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]propyl]piperidin-4-ol (CID 111436549) is 1-[3-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]propyl]piperidin-4-ol.
What is the SMILES notation for 1-[3-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]propyl]piperidin-4-ol?
The canonical SMILES for 1-[3-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]propyl]piperidin-4-ol is OC1CCN(CCCNCc2cccn2Cc2cccs2)CC1.
What is the InChIKey of 1-[3-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]propyl]piperidin-4-ol?
The InChIKey is BTWANSVOSVSUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS/c22-17-6-11-20(12-7-17)9-3-8-19-14-16-4-1-10-21(16)15-18-5-2-13-23-18/h1-2,4-5,10,13,17,19,22H,3,6-9,11-12,14-15H2.
What are the key properties of 1-[3-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]propyl]piperidin-4-ol?
1-[3-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]propyl]piperidin-4-ol has a molecular weight of 333.50 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methylamino]propyl]piperidin-4-ol is sourced from PubChem (CID 111436549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).