1-(1,3-benzothiazol-5-yl)-3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]urea

C20H22N4O2S — CID 72848273

IUPAC1-(1,3-benzothiazol-5-yl)-3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]urea
SMILESO=C(Nc1ccc2scnc2c1)NC1CCN(Cc2cccc(O)c2)CC1
InChIInChI=1S/C20H22N4O2S/c25-17-3-1-2-14(10-17)12-24-8-6-15(7-9-24)22-20(26)23-16-4-5-19-18(11-16)21-13-27-19/h1-5,10-11,13,15,25H,6-9,12H2,(H2,22,23,26)
InChIKeyVACLRWDLNOMDEC-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.79
Rot. Bonds4

About 1-(1,3-benzothiazol-5-yl)-3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]urea

1-(1,3-benzothiazol-5-yl)-3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]urea (PubChem CID 72848273) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-5-yl)-3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-5-yl)-3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]urea
PubChem CID72848273
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name1-(1,3-benzothiazol-5-yl)-3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]urea
SMILESO=C(Nc1ccc2scnc2c1)NC1CCN(Cc2cccc(O)c2)CC1
InChIInChI=1S/C20H22N4O2S/c25-17-3-1-2-14(10-17)12-24-8-6-15(7-9-24)22-20(26)23-16-4-5-19-18(11-16)21-13-27-19/h1-5,10-11,13,15,25H,6-9,12H2,(H2,22,23,26)
InChIKeyVACLRWDLNOMDEC-UHFFFAOYSA-N
XLogP3.79
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzothiazol-5-yl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 126766366
1-(1,3-benzothiazol-6-yl)-3-cyclopentylurea
CID 103616431
1-(1-benzylpiperidin-4-yl)-3-[2-(3-hydroxyphenyl)ethyl]urea
CID 60602821
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)urea
CID 6465310
(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]prop-2-enamide
CID 131913002
1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 3848011
1-(4-chlorophenyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
CID 47049584
1-(1-benzylpyrrolidin-3-yl)-3-(3,4-dichlorophenyl)urea
CID 24528876
1-(1-benzylpiperidin-4-yl)-3-(4-propan-2-ylphenyl)urea
CID 3730510
(1S,3R,4R)-3-amino-4-hydroxy-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]cyclopentane-1-carboxamide
CID 155502884
1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 74226991
2-(1,3-benzothiazol-5-ylamino)-N-cyclohexylacetamide
CID 127267996

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-5-yl)-3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]urea?
The IUPAC name of 1-(1,3-benzothiazol-5-yl)-3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]urea (CID 72848273) is 1-(1,3-benzothiazol-5-yl)-3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-5-yl)-3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-5-yl)-3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]urea is O=C(Nc1ccc2scnc2c1)NC1CCN(Cc2cccc(O)c2)CC1.
What is the InChIKey of 1-(1,3-benzothiazol-5-yl)-3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]urea?
The InChIKey is VACLRWDLNOMDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c25-17-3-1-2-14(10-17)12-24-8-6-15(7-9-24)22-20(26)23-16-4-5-19-18(11-16)21-13-27-19/h1-5,10-11,13,15,25H,6-9,12H2,(H2,22,23,26).
What are the key properties of 1-(1,3-benzothiazol-5-yl)-3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]urea?
1-(1,3-benzothiazol-5-yl)-3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]urea has a molecular weight of 382.49 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-5-yl)-3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]urea is sourced from PubChem (CID 72848273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).