1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzothiazol-2-ylmethyl)urea

C17H22N4OS — CID 100836004

IUPAC1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzothiazol-2-ylmethyl)urea
SMILESO=C(NCc1nc2ccccc2s1)N[C@H]1CCN2CCCC[C@@H]12
InChIInChI=1S/C17H22N4OS/c22-17(20-12-8-10-21-9-4-3-6-14(12)21)18-11-16-19-13-5-1-2-7-15(13)23-16/h1-2,5,7,12,14H,3-4,6,8-11H2,(H2,18,20,22)/t12-,14-/m0/s1
InChIKeyVQURZFQCCCDXRQ-JSGCOSHPSA-N
MW330.46 g/mol
LogP2.72
Rot. Bonds3

About 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzothiazol-2-ylmethyl)urea

1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzothiazol-2-ylmethyl)urea (PubChem CID 100836004) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzothiazol-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzothiazol-2-ylmethyl)urea
PubChem CID100836004
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzothiazol-2-ylmethyl)urea
SMILESO=C(NCc1nc2ccccc2s1)N[C@H]1CCN2CCCC[C@@H]12
InChIInChI=1S/C17H22N4OS/c22-17(20-12-8-10-21-9-4-3-6-14(12)21)18-11-16-19-13-5-1-2-7-15(13)23-16/h1-2,5,7,12,14H,3-4,6,8-11H2,(H2,18,20,22)/t12-,14-/m0/s1
InChIKeyVQURZFQCCCDXRQ-JSGCOSHPSA-N
XLogP2.72
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzothiazol-2-ylmethyl)urea with MolForge

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Related Compounds

N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-benzothiazol-2-yl)butanamide
CID 94121453
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-benzothiazol-2-yl)butanamide
CID 100839288
1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(thiophen-2-ylmethyl)urea
CID 100836010
N-(1,3-benzothiazol-2-ylmethyl)cyclopropanecarboxamide
CID 18110639
1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 100836225
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
1-(1,3-benzothiazol-2-ylmethyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 55698261
N-(1,3-benzothiazol-2-ylmethyl)-2-hydroxycyclopentane-1-carboxamide
CID 110013892
N-(1,3-benzothiazol-2-ylmethyl)-3-cyclohexylpropanamide
CID 43003046
(2R)-N-(1,3-benzothiazol-2-ylmethyl)piperidine-2-carboxamide
CID 103808102
N-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxamide;hydrochloride
CID 119269748
N-(1,3-benzothiazol-2-ylmethyl)-1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
CID 26323256

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzothiazol-2-ylmethyl)urea?
The IUPAC name of 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzothiazol-2-ylmethyl)urea (CID 100836004) is 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzothiazol-2-ylmethyl)urea.
What is the SMILES notation for 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzothiazol-2-ylmethyl)urea?
The canonical SMILES for 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzothiazol-2-ylmethyl)urea is O=C(NCc1nc2ccccc2s1)N[C@H]1CCN2CCCC[C@@H]12.
What is the InChIKey of 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzothiazol-2-ylmethyl)urea?
The InChIKey is VQURZFQCCCDXRQ-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H22N4OS/c22-17(20-12-8-10-21-9-4-3-6-14(12)21)18-11-16-19-13-5-1-2-7-15(13)23-16/h1-2,5,7,12,14H,3-4,6,8-11H2,(H2,18,20,22)/t12-,14-/m0/s1.
What are the key properties of 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzothiazol-2-ylmethyl)urea?
1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzothiazol-2-ylmethyl)urea has a molecular weight of 330.46 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzothiazol-2-ylmethyl)urea is sourced from PubChem (CID 100836004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).