1-(1-hydroxybutan-2-yl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea

C16H27N3O2S — CID 110910670

IUPAC1-(1-hydroxybutan-2-yl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea
SMILESCCC(CO)NC(=O)NCC1CCCN(Cc2cccs2)C1
InChIInChI=1S/C16H27N3O2S/c1-2-14(12-20)18-16(21)17-9-13-5-3-7-19(10-13)11-15-6-4-8-22-15/h4,6,8,13-14,20H,2-3,5,7,9-12H2,1H3,(H2,17,18,21)
InChIKeyDEZBTXPIWJSPJZ-UHFFFAOYSA-N
MW325.48 g/mol
LogP2.03
Rot. Bonds7

About 1-(1-hydroxybutan-2-yl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea

1-(1-hydroxybutan-2-yl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea (PubChem CID 110910670) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-(1-hydroxybutan-2-yl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(1-hydroxybutan-2-yl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea
PubChem CID110910670
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name1-(1-hydroxybutan-2-yl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea
SMILESCCC(CO)NC(=O)NCC1CCCN(Cc2cccs2)C1
InChIInChI=1S/C16H27N3O2S/c1-2-14(12-20)18-16(21)17-9-13-5-3-7-19(10-13)11-15-6-4-8-22-15/h4,6,8,13-14,20H,2-3,5,7,9-12H2,1H3,(H2,17,18,21)
InChIKeyDEZBTXPIWJSPJZ-UHFFFAOYSA-N
XLogP2.03
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(1-hydroxybutan-2-yl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea with MolForge

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Related Compounds

1-(2-hydroxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea
CID 49280156
(2S)-2-methyl-N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pentanamide
CID 95318380
1-(1-methylpiperidin-4-yl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea
CID 60605733
N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]cyclopentanecarboxamide
CID 94819121
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea
CID 49260949
1-butan-2-yl-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 110943681
2-propylsulfanyl-N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]acetamide
CID 94819206
3-amino-2-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride
CID 120503386
1-amino-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119865348
(2S)-1-methyl-N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-2-carboxamide
CID 95307465
(2R)-1-methyl-N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-2-carboxamide
CID 95307464
4-(methylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride
CID 119865360

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxybutan-2-yl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea?
The IUPAC name of 1-(1-hydroxybutan-2-yl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea (CID 110910670) is 1-(1-hydroxybutan-2-yl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(1-hydroxybutan-2-yl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea?
The canonical SMILES for 1-(1-hydroxybutan-2-yl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea is CCC(CO)NC(=O)NCC1CCCN(Cc2cccs2)C1.
What is the InChIKey of 1-(1-hydroxybutan-2-yl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea?
The InChIKey is DEZBTXPIWJSPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-2-14(12-20)18-16(21)17-9-13-5-3-7-19(10-13)11-15-6-4-8-22-15/h4,6,8,13-14,20H,2-3,5,7,9-12H2,1H3,(H2,17,18,21).
What are the key properties of 1-(1-hydroxybutan-2-yl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea?
1-(1-hydroxybutan-2-yl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea has a molecular weight of 325.48 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxybutan-2-yl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea is sourced from PubChem (CID 110910670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).