[1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]urea

C16H20N4O2S — CID 112761722

IUPAC[1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]urea
SMILESCC(NC(N)=O)C(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C16H20N4O2S/c1-10(18-16(17)22)15(21)20-8-6-11(7-9-20)14-19-12-4-2-3-5-13(12)23-14/h2-5,10-11H,6-9H2,1H3,(H3,17,18,22)
InChIKeyAVHJCPPVSGTKLQ-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.06
Rot. Bonds3

About [1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]urea

[1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]urea (PubChem CID 112761722) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is [1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]urea.

Molecular Properties

Compound Name[1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]urea
PubChem CID112761722
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name[1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]urea
SMILESCC(NC(N)=O)C(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C16H20N4O2S/c1-10(18-16(17)22)15(21)20-8-6-11(7-9-20)14-19-12-4-2-3-5-13(12)23-14/h2-5,10-11H,6-9H2,1H3,(H3,17,18,22)
InChIKeyAVHJCPPVSGTKLQ-UHFFFAOYSA-N
XLogP2.06
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 78775818
(2S)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one
CID 79023936
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-carbamoylpropanamide
CID 9336787
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one
CID 62854285
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
N-[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 31155313
N-[(2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-tert-butylbenzamide
CID 41297296
N-[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 26010753
(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenoxy)propan-1-one
CID 29203481
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 9218722
4-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119830444
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 9336851

Frequently Asked Questions

What is the IUPAC name of [1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]urea?
The IUPAC name of [1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]urea (CID 112761722) is [1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]urea.
What is the SMILES notation for [1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]urea?
The canonical SMILES for [1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]urea is CC(NC(N)=O)C(=O)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of [1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]urea?
The InChIKey is AVHJCPPVSGTKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-10(18-16(17)22)15(21)20-8-6-11(7-9-20)14-19-12-4-2-3-5-13(12)23-14/h2-5,10-11H,6-9H2,1H3,(H3,17,18,22).
What are the key properties of [1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]urea?
[1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]urea has a molecular weight of 332.43 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]urea is sourced from PubChem (CID 112761722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).