1-[1-(2-hydroxyethyl)cyclobutyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea

C17H27N3O2S — CID 75381511

IUPAC1-[1-(2-hydroxyethyl)cyclobutyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea
SMILESO=C(NCCCc1nc2c(s1)CCCC2)NC1(CCO)CCC1
InChIInChI=1S/C17H27N3O2S/c21-12-10-17(8-4-9-17)20-16(22)18-11-3-7-15-19-13-5-1-2-6-14(13)23-15/h21H,1-12H2,(H2,18,20,22)
InChIKeyXWDCWDLLLIAMJN-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.56
Rot. Bonds7

About 1-[1-(2-hydroxyethyl)cyclobutyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea

1-[1-(2-hydroxyethyl)cyclobutyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea (PubChem CID 75381511) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[1-(2-hydroxyethyl)cyclobutyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-[1-(2-hydroxyethyl)cyclobutyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea
PubChem CID75381511
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name1-[1-(2-hydroxyethyl)cyclobutyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea
SMILESO=C(NCCCc1nc2c(s1)CCCC2)NC1(CCO)CCC1
InChIInChI=1S/C17H27N3O2S/c21-12-10-17(8-4-9-17)20-16(22)18-11-3-7-15-19-13-5-1-2-6-14(13)23-15/h21H,1-12H2,(H2,18,20,22)
InChIKeyXWDCWDLLLIAMJN-UHFFFAOYSA-N
XLogP2.56
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-amino-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]cyclopentane-1-carboxamide
CID 119316792
3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]butanamide
CID 110460663
(E)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]but-2-enamide
CID 110459785
5-oxo-5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]pentanoic acid
CID 110442636
2-chloro-N-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethyl]acetamide
CID 146103293
4-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122000314
1-(2-hydroxy-3-methylpentyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea
CID 111338428
2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanol
CID 83390528
4-fluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]benzamide
CID 110441669
N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]thiophene-2-carboxamide
CID 110442389
1-[(1R,3S)-3-methoxycyclopentyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea
CID 99833380
2-(aminomethyl)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119771916

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-hydroxyethyl)cyclobutyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea?
The IUPAC name of 1-[1-(2-hydroxyethyl)cyclobutyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea (CID 75381511) is 1-[1-(2-hydroxyethyl)cyclobutyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea.
What is the SMILES notation for 1-[1-(2-hydroxyethyl)cyclobutyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea?
The canonical SMILES for 1-[1-(2-hydroxyethyl)cyclobutyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea is O=C(NCCCc1nc2c(s1)CCCC2)NC1(CCO)CCC1.
What is the InChIKey of 1-[1-(2-hydroxyethyl)cyclobutyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea?
The InChIKey is XWDCWDLLLIAMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c21-12-10-17(8-4-9-17)20-16(22)18-11-3-7-15-19-13-5-1-2-6-14(13)23-15/h21H,1-12H2,(H2,18,20,22).
What are the key properties of 1-[1-(2-hydroxyethyl)cyclobutyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea?
1-[1-(2-hydroxyethyl)cyclobutyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea has a molecular weight of 337.49 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-hydroxyethyl)cyclobutyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea is sourced from PubChem (CID 75381511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).