(2S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(thiophen-3-ylmethyl)amino]butan-1-ol

C17H21N3OS2 — CID 95207675

IUPAC(2S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(thiophen-3-ylmethyl)amino]butan-1-ol
SMILESCC[C@@H](CO)N(Cc1ccsc1)Cc1ccc(-c2ccn[nH]2)s1
InChIInChI=1S/C17H21N3OS2/c1-2-14(11-21)20(9-13-6-8-22-12-13)10-15-3-4-17(23-15)16-5-7-18-19-16/h3-8,12,14,21H,2,9-11H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyKVMJVHLNTIQSBP-AWEZNQCLSA-N
MW347.51 g/mol
LogP3.97
Rot. Bonds8

About (2S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(thiophen-3-ylmethyl)amino]butan-1-ol

(2S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(thiophen-3-ylmethyl)amino]butan-1-ol (PubChem CID 95207675) has the molecular formula C17H21N3OS2 and a molecular weight of 347.51 g/mol. Its IUPAC name is (2S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(thiophen-3-ylmethyl)amino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(thiophen-3-ylmethyl)amino]butan-1-ol
PubChem CID95207675
Molecular FormulaC17H21N3OS2
Molecular Weight347.51 g/mol
Exact Mass347.11
IUPAC Name(2S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(thiophen-3-ylmethyl)amino]butan-1-ol
SMILESCC[C@@H](CO)N(Cc1ccsc1)Cc1ccc(-c2ccn[nH]2)s1
InChIInChI=1S/C17H21N3OS2/c1-2-14(11-21)20(9-13-6-8-22-12-13)10-15-3-4-17(23-15)16-5-7-18-19-16/h3-8,12,14,21H,2,9-11H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyKVMJVHLNTIQSBP-AWEZNQCLSA-N
XLogP3.97
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(thiophen-3-ylmethyl)amino]butan-1-ol with MolForge

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Related Compounds

2-[[5-(hydroxymethyl)furan-2-yl]methyl-(thiophen-3-ylmethyl)amino]butan-1-ol
CID 47000015
2-[1,3-benzodioxol-4-ylmethyl(thiophen-3-ylmethyl)amino]butan-1-ol
CID 46991741
2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]-6-methylphenol
CID 46986928
N-(1-hydroxybutan-2-yl)-N-(thiophen-3-ylmethyl)thiophene-3-carboxamide
CID 46993383
N-(1-hydroxybutan-2-yl)-2-propyl-N-(thiophen-3-ylmethyl)pyrazole-3-carboxamide
CID 50973233
(2R)-N-(1,3-thiazol-4-ylmethyl)-N-(thiophen-3-ylmethyl)butan-2-amine
CID 124855434
N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)butan-2-amine
CID 50980902
(2S)-2-[benzyl-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]amino]butan-1-ol
CID 75455984
N-(1-hydroxybutan-2-yl)-N-(thiophen-3-ylmethyl)quinoline-8-carboxamide
CID 50983418
2-(thiophen-3-ylmethyl)butan-1-ol
CID 21301482
2-[benzyl(ethyl)amino]butan-1-ol
CID 131985629
1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 46007292

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(thiophen-3-ylmethyl)amino]butan-1-ol?
The IUPAC name of (2S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(thiophen-3-ylmethyl)amino]butan-1-ol (CID 95207675) is (2S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(thiophen-3-ylmethyl)amino]butan-1-ol.
What is the SMILES notation for (2S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(thiophen-3-ylmethyl)amino]butan-1-ol?
The canonical SMILES for (2S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(thiophen-3-ylmethyl)amino]butan-1-ol is CC[C@@H](CO)N(Cc1ccsc1)Cc1ccc(-c2ccn[nH]2)s1.
What is the InChIKey of (2S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(thiophen-3-ylmethyl)amino]butan-1-ol?
The InChIKey is KVMJVHLNTIQSBP-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3OS2/c1-2-14(11-21)20(9-13-6-8-22-12-13)10-15-3-4-17(23-15)16-5-7-18-19-16/h3-8,12,14,21H,2,9-11H2,1H3,(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(thiophen-3-ylmethyl)amino]butan-1-ol?
(2S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(thiophen-3-ylmethyl)amino]butan-1-ol has a molecular weight of 347.51 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(thiophen-3-ylmethyl)amino]butan-1-ol is sourced from PubChem (CID 95207675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).