[5-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxopentyl]urea

C18H24N4O2S — CID 9224007

IUPAC[5-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxopentyl]urea
SMILESNC(=O)NCCCCC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C18H24N4O2S/c19-18(24)20-10-4-3-9-16(23)22-11-5-6-13(12-22)17-21-14-7-1-2-8-15(14)25-17/h1-2,7-8,13H,3-6,9-12H2,(H3,19,20,24)/t13-/m1/s1
InChIKeyNBODBGOUJRMRIJ-CYBMUJFWSA-N
MW360.48 g/mol
LogP2.84
Rot. Bonds6

About [5-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxopentyl]urea

[5-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxopentyl]urea (PubChem CID 9224007) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is [5-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxopentyl]urea.

Molecular Properties

Compound Name[5-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxopentyl]urea
PubChem CID9224007
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name[5-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxopentyl]urea
SMILESNC(=O)NCCCCC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C18H24N4O2S/c19-18(24)20-10-4-3-9-16(23)22-11-5-6-13(12-22)17-21-14-7-1-2-8-15(14)25-17/h1-2,7-8,13H,3-6,9-12H2,(H3,19,20,24)/t13-/m1/s1
InChIKeyNBODBGOUJRMRIJ-CYBMUJFWSA-N
XLogP2.84
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-oxobutyl]furan-2-carboxamide
CID 39759523
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one
CID 9235881
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 9235840
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
N-[3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]furan-2-carboxamide
CID 9452134
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 41117320
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772647
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 9232648
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 94124003

Frequently Asked Questions

What is the IUPAC name of [5-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxopentyl]urea?
The IUPAC name of [5-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxopentyl]urea (CID 9224007) is [5-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxopentyl]urea.
What is the SMILES notation for [5-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxopentyl]urea?
The canonical SMILES for [5-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxopentyl]urea is NC(=O)NCCCCC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1.
What is the InChIKey of [5-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxopentyl]urea?
The InChIKey is NBODBGOUJRMRIJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H24N4O2S/c19-18(24)20-10-4-3-9-16(23)22-11-5-6-13(12-22)17-21-14-7-1-2-8-15(14)25-17/h1-2,7-8,13H,3-6,9-12H2,(H3,19,20,24)/t13-/m1/s1.
What are the key properties of [5-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxopentyl]urea?
[5-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxopentyl]urea has a molecular weight of 360.48 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxopentyl]urea is sourced from PubChem (CID 9224007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).