1-(1,3-benzothiazol-5-yl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea

C17H18N6OS — CID 126766366

IUPAC1-(1,3-benzothiazol-5-yl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
SMILESO=C(Nc1ccc2scnc2c1)NC1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H18N6OS/c24-17(22-13-2-3-15-14(10-13)20-11-25-15)21-12-4-8-23(9-5-12)16-18-6-1-7-19-16/h1-3,6-7,10-12H,4-5,8-9H2,(H2,21,22,24)
InChIKeyFTCHTRJAEHUGHO-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.88
Rot. Bonds3

About 1-(1,3-benzothiazol-5-yl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea

1-(1,3-benzothiazol-5-yl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea (PubChem CID 126766366) has the molecular formula C17H18N6OS and a molecular weight of 354.44 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-5-yl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-5-yl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
PubChem CID126766366
Molecular FormulaC17H18N6OS
Molecular Weight354.44 g/mol
Exact Mass354.13
IUPAC Name1-(1,3-benzothiazol-5-yl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
SMILESO=C(Nc1ccc2scnc2c1)NC1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H18N6OS/c24-17(22-13-2-3-15-14(10-13)20-11-25-15)21-12-4-8-23(9-5-12)16-18-6-1-7-19-16/h1-3,6-7,10-12H,4-5,8-9H2,(H2,21,22,24)
InChIKeyFTCHTRJAEHUGHO-UHFFFAOYSA-N
XLogP2.88
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzothiazol-5-yl)-3-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]urea
CID 72848273
1-(1,3-benzothiazol-6-yl)-3-cyclopentylurea
CID 103616431
1-[4-(cyanomethoxy)phenyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 55695844
1-(2-methyl-1,3-benzothiazol-5-yl)-3-(1-pyrazin-2-ylpiperidin-4-yl)urea
CID 118784685
1-(1,3-benzothiazol-5-ylcarbamoyl)piperidine-3-carboxylic acid
CID 122078635
3-acetamido-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzamide
CID 110741981
2-(1,3-benzothiazol-5-ylamino)-N-cyclohexylacetamide
CID 127267996
1-(4-chlorophenyl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]urea
CID 90597446
1-(1,3-benzothiazol-5-yl)-3-(5-cyclobutyl-1,3-thiazol-2-yl)urea
CID 22731379
1-(1,3-benzodioxol-5-yl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]urea
CID 90597467
2-amino-2-methyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide
CID 61265591
1-(3-phenoxyphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 87007480

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-5-yl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-(1,3-benzothiazol-5-yl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea (CID 126766366) is 1-(1,3-benzothiazol-5-yl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-(1,3-benzothiazol-5-yl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-(1,3-benzothiazol-5-yl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea is O=C(Nc1ccc2scnc2c1)NC1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-(1,3-benzothiazol-5-yl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea?
The InChIKey is FTCHTRJAEHUGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6OS/c24-17(22-13-2-3-15-14(10-13)20-11-25-15)21-12-4-8-23(9-5-12)16-18-6-1-7-19-16/h1-3,6-7,10-12H,4-5,8-9H2,(H2,21,22,24).
What are the key properties of 1-(1,3-benzothiazol-5-yl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea?
1-(1,3-benzothiazol-5-yl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea has a molecular weight of 354.44 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-5-yl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 126766366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).