3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea

C18H28N4OS — CID 96524277

IUPAC3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea
SMILESCN(Cc1nc2c(s1)CCCC2)C(=O)N[C@H]1CCN2CCCC[C@H]12
InChIInChI=1S/C18H28N4OS/c1-21(12-17-19-14-6-2-3-8-16(14)24-17)18(23)20-13-9-11-22-10-5-4-7-15(13)22/h13,15H,2-12H2,1H3,(H,20,23)/t13-,15+/m0/s1
InChIKeyJDKBDRDJYJVMLT-DZGCQCFKSA-N
MW348.52 g/mol
LogP2.79
Rot. Bonds3

About 3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea

3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea (PubChem CID 96524277) has the molecular formula C18H28N4OS and a molecular weight of 348.52 g/mol. Its IUPAC name is 3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea.

Molecular Properties

Compound Name3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea
PubChem CID96524277
Molecular FormulaC18H28N4OS
Molecular Weight348.52 g/mol
Exact Mass348.20
IUPAC Name3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea
SMILESCN(Cc1nc2c(s1)CCCC2)C(=O)N[C@H]1CCN2CCCC[C@H]12
InChIInChI=1S/C18H28N4OS/c1-21(12-17-19-14-6-2-3-8-16(14)24-17)18(23)20-13-9-11-22-10-5-4-7-15(13)22/h13,15H,2-12H2,1H3,(H,20,23)/t13-,15+/m0/s1
InChIKeyJDKBDRDJYJVMLT-DZGCQCFKSA-N
XLogP2.79
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-azabicyclo[2.2.2]octane-2-carboxamide
CID 138810149
1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea
CID 126783388
2-[2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl(methyl)amino]acetic acid
CID 54967756
N-methyl-1-prop-2-enoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide
CID 166411092
N-methyl-2-(methylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide;hydrochloride
CID 120704873
3-cyclobutyl-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine
CID 119153744
3-(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea
CID 91643899
(2R)-2-amino-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide;dihydrochloride
CID 119884776
(2R)-2-(methanesulfonamido)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
CID 96787601
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
CID 119884783
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide
CID 60770068
3-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982769

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea?
The IUPAC name of 3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea (CID 96524277) is 3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea.
What is the SMILES notation for 3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea?
The canonical SMILES for 3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea is CN(Cc1nc2c(s1)CCCC2)C(=O)N[C@H]1CCN2CCCC[C@H]12.
What is the InChIKey of 3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea?
The InChIKey is JDKBDRDJYJVMLT-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H28N4OS/c1-21(12-17-19-14-6-2-3-8-16(14)24-17)18(23)20-13-9-11-22-10-5-4-7-15(13)22/h13,15H,2-12H2,1H3,(H,20,23)/t13-,15+/m0/s1.
What are the key properties of 3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea?
3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea has a molecular weight of 348.52 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea is sourced from PubChem (CID 96524277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).