1-[1-(4-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,3,3-trimethylurea

C17H24N4O2S — CID 166603719

IUPAC1-[1-(4-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,3,3-trimethylurea
SMILESCOc1cccc2sc(N3CCC(N(C)C(=O)N(C)C)CC3)nc12
InChIInChI=1S/C17H24N4O2S/c1-19(2)17(22)20(3)12-8-10-21(11-9-12)16-18-15-13(23-4)6-5-7-14(15)24-16/h5-7,12H,8-11H2,1-4H3
InChIKeyLBHXCHFYYUWKLM-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.89
Rot. Bonds3

About 1-[1-(4-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,3,3-trimethylurea

1-[1-(4-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,3,3-trimethylurea (PubChem CID 166603719) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-[1-(4-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,3,3-trimethylurea.

Molecular Properties

Compound Name1-[1-(4-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,3,3-trimethylurea
PubChem CID166603719
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name1-[1-(4-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,3,3-trimethylurea
SMILESCOc1cccc2sc(N3CCC(N(C)C(=O)N(C)C)CC3)nc12
InChIInChI=1S/C17H24N4O2S/c1-19(2)17(22)20(3)12-8-10-21(11-9-12)16-18-15-13(23-4)6-5-7-14(15)24-16/h5-7,12H,8-11H2,1-4H3
InChIKeyLBHXCHFYYUWKLM-UHFFFAOYSA-N
XLogP2.89
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-N-methylcyclopropanecarboxamide
CID 171328849
1,1,3-trimethyl-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]urea
CID 166603782
cyclopropyl-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539384
2-(4-ethylpiperazin-1-yl)-4-methoxy-1,3-benzothiazole
CID 16849815
N-[1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-N,2,2-trimethylpropanamide
CID 171691651
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl]-(3-methylpiperidin-1-yl)methanone
CID 121127853
1,1,3-trimethyl-3-[1-(5-methyl-1,3-thiazol-2-yl)piperidin-4-yl]urea
CID 166603326
[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 41116057
[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 172903478
N-cyclopentyl-1-(4-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 71800294
1-(4-fluoro-1,3-benzothiazol-2-yl)-N,N-dimethylpiperidine-4-carboxamide
CID 90609454
N-ethyl-1-(4-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121127878

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,3,3-trimethylurea?
The IUPAC name of 1-[1-(4-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,3,3-trimethylurea (CID 166603719) is 1-[1-(4-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,3,3-trimethylurea.
What is the SMILES notation for 1-[1-(4-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,3,3-trimethylurea?
The canonical SMILES for 1-[1-(4-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,3,3-trimethylurea is COc1cccc2sc(N3CCC(N(C)C(=O)N(C)C)CC3)nc12.
What is the InChIKey of 1-[1-(4-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,3,3-trimethylurea?
The InChIKey is LBHXCHFYYUWKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-19(2)17(22)20(3)12-8-10-21(11-9-12)16-18-15-13(23-4)6-5-7-14(15)24-16/h5-7,12H,8-11H2,1-4H3.
What are the key properties of 1-[1-(4-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,3,3-trimethylurea?
1-[1-(4-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,3,3-trimethylurea has a molecular weight of 348.47 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,3,3-trimethylurea is sourced from PubChem (CID 166603719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).