1-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(3-methoxypropyl)urea

C17H24N4O2S — CID 7455185

IUPAC1-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(3-methoxypropyl)urea
SMILESCOCCCNC(=O)N[C@@H]1CCCN(c2nc3ccccc3s2)C1
InChIInChI=1S/C17H24N4O2S/c1-23-11-5-9-18-16(22)19-13-6-4-10-21(12-13)17-20-14-7-2-3-8-15(14)24-17/h2-3,7-8,13H,4-6,9-12H2,1H3,(H2,18,19,22)/t13-/m1/s1
InChIKeyWFBICXQMLZRPMI-CYBMUJFWSA-N
MW348.47 g/mol
LogP2.60
Rot. Bonds6

About 1-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(3-methoxypropyl)urea

1-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(3-methoxypropyl)urea (PubChem CID 7455185) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(3-methoxypropyl)urea.

Molecular Properties

Compound Name1-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(3-methoxypropyl)urea
PubChem CID7455185
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name1-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(3-methoxypropyl)urea
SMILESCOCCCNC(=O)N[C@@H]1CCCN(c2nc3ccccc3s2)C1
InChIInChI=1S/C17H24N4O2S/c1-23-11-5-9-18-16(22)19-13-6-4-10-21(12-13)17-20-14-7-2-3-8-15(14)24-17/h2-3,7-8,13H,4-6,9-12H2,1H3,(H2,18,19,22)/t13-/m1/s1
InChIKeyWFBICXQMLZRPMI-CYBMUJFWSA-N
XLogP2.60
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 90609959
5-acetyl-N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]thiophene-2-carboxamide
CID 45228990
5-acetyl-N-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]thiophene-2-carboxamide
CID 26320561
N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methylbutanamide
CID 56896130
N-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-phenoxypropanamide
CID 42595942
N-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-4-methylthiadiazole-5-carboxamide
CID 25452095
N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methyl-1-propylpyrazole-4-carboxamide
CID 45188448
N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 45168499
N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
CID 45197201
methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 113223222
tert-butyl N-[[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]carbamate
CID 95046880
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 78788035

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(3-methoxypropyl)urea?
The IUPAC name of 1-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(3-methoxypropyl)urea (CID 7455185) is 1-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(3-methoxypropyl)urea.
What is the SMILES notation for 1-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(3-methoxypropyl)urea?
The canonical SMILES for 1-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(3-methoxypropyl)urea is COCCCNC(=O)N[C@@H]1CCCN(c2nc3ccccc3s2)C1.
What is the InChIKey of 1-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(3-methoxypropyl)urea?
The InChIKey is WFBICXQMLZRPMI-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-23-11-5-9-18-16(22)19-13-6-4-10-21(12-13)17-20-14-7-2-3-8-15(14)24-17/h2-3,7-8,13H,4-6,9-12H2,1H3,(H2,18,19,22)/t13-/m1/s1.
What are the key properties of 1-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(3-methoxypropyl)urea?
1-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(3-methoxypropyl)urea has a molecular weight of 348.47 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(3-methoxypropyl)urea is sourced from PubChem (CID 7455185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).