1-(1,3-benzodioxol-5-yl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]urea

C16H18N4O3S — CID 90597467

IUPAC1-(1,3-benzodioxol-5-yl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]urea
SMILESO=C(Nc1ccc2c(c1)OCO2)NC1CCN(c2nccs2)CC1
InChIInChI=1S/C16H18N4O3S/c21-15(19-12-1-2-13-14(9-12)23-10-22-13)18-11-3-6-20(7-4-11)16-17-5-8-24-16/h1-2,5,8-9,11H,3-4,6-7,10H2,(H2,18,19,21)
InChIKeyKZMAWVARQGDXID-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.66
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]urea

1-(1,3-benzodioxol-5-yl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]urea (PubChem CID 90597467) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]urea
PubChem CID90597467
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]urea
SMILESO=C(Nc1ccc2c(c1)OCO2)NC1CCN(c2nccs2)CC1
InChIInChI=1S/C16H18N4O3S/c21-15(19-12-1-2-13-14(9-12)23-10-22-13)18-11-3-6-20(7-4-11)16-17-5-8-24-16/h1-2,5,8-9,11H,3-4,6-7,10H2,(H2,18,19,21)
InChIKeyKZMAWVARQGDXID-UHFFFAOYSA-N
XLogP2.66
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]urea
CID 90597446
1-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]urea
CID 99874696
1-phenyl-3-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]urea
CID 99875460
(E)-3-(1,3-benzodioxol-5-yl)-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-enamide
CID 99875314
1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 44525933
1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea
CID 94779230
1-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-3-(1-methylpiperidin-4-yl)urea
CID 177382468
1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 44525945
(2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 97283745
1-[(1R)-1-pyridin-4-ylpropyl]-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]urea
CID 129433866
1-(3-chloro-4-fluorophenyl)-3-[1-(1,3-thiazol-2-yl)piperidin-3-yl]urea
CID 134359721
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide
CID 167963546

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]urea (CID 90597467) is 1-(1,3-benzodioxol-5-yl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]urea is O=C(Nc1ccc2c(c1)OCO2)NC1CCN(c2nccs2)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]urea?
The InChIKey is KZMAWVARQGDXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c21-15(19-12-1-2-13-14(9-12)23-10-22-13)18-11-3-6-20(7-4-11)16-17-5-8-24-16/h1-2,5,8-9,11H,3-4,6-7,10H2,(H2,18,19,21).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]urea?
1-(1,3-benzodioxol-5-yl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]urea has a molecular weight of 346.41 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]urea is sourced from PubChem (CID 90597467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).