1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3,4-thiadiazol-2-yl)urea

C11H17N5OS — CID 100839972

IUPAC1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3,4-thiadiazol-2-yl)urea
SMILESO=C(Nc1nncs1)N[C@@H]1CCN2CCCC[C@@H]12
InChIInChI=1S/C11H17N5OS/c17-10(14-11-15-12-7-18-11)13-8-4-6-16-5-2-1-3-9(8)16/h7-9H,1-6H2,(H2,13,14,15,17)/t8-,9+/m1/s1
InChIKeyJMYMKPKCLIALNZ-BDAKNGLRSA-N
MW267.36 g/mol
LogP1.29
Rot. Bonds2

About 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3,4-thiadiazol-2-yl)urea

1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3,4-thiadiazol-2-yl)urea (PubChem CID 100839972) has the molecular formula C11H17N5OS and a molecular weight of 267.36 g/mol. Its IUPAC name is 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3,4-thiadiazol-2-yl)urea
PubChem CID100839972
Molecular FormulaC11H17N5OS
Molecular Weight267.36 g/mol
Exact Mass267.12
IUPAC Name1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3,4-thiadiazol-2-yl)urea
SMILESO=C(Nc1nncs1)N[C@@H]1CCN2CCCC[C@@H]12
InChIInChI=1S/C11H17N5OS/c17-10(14-11-15-12-7-18-11)13-8-4-6-16-5-2-1-3-9(8)16/h7-9H,1-6H2,(H2,13,14,15,17)/t8-,9+/m1/s1
InChIKeyJMYMKPKCLIALNZ-BDAKNGLRSA-N
XLogP1.29
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-cycloheptyl-3-(1,3,4-thiadiazol-2-yl)urea
CID 47191642
1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 95772253
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
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide
CID 60770068
(3R)-3-pyrrolidin-1-yl-N-(1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
CID 94194613
1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(6-piperidin-1-yl-3-pyridinyl)urea
CID 100852720
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-naphthalen-2-ylurea
CID 78891490
1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(thiophen-2-ylmethyl)urea
CID 100836010
1-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)cyclopropane-1-carboxamide
CID 65465504
(2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)propanoic acid
CID 78972359
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(3-pyrazol-1-ylphenyl)urea
CID 47042960
1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1-benzylpyrazol-3-yl)urea
CID 100836677

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3,4-thiadiazol-2-yl)urea (CID 100839972) is 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3,4-thiadiazol-2-yl)urea is O=C(Nc1nncs1)N[C@@H]1CCN2CCCC[C@@H]12.
What is the InChIKey of 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3,4-thiadiazol-2-yl)urea?
The InChIKey is JMYMKPKCLIALNZ-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H17N5OS/c17-10(14-11-15-12-7-18-11)13-8-4-6-16-5-2-1-3-9(8)16/h7-9H,1-6H2,(H2,13,14,15,17)/t8-,9+/m1/s1.
What are the key properties of 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3,4-thiadiazol-2-yl)urea?
1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3,4-thiadiazol-2-yl)urea has a molecular weight of 267.36 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 100839972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).