N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(5-chlorothiophen-2-yl)propanamide

C15H21ClN2OS — CID 100838666

IUPACN-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(5-chlorothiophen-2-yl)propanamide
SMILESO=C(CCc1ccc(Cl)s1)N[C@H]1CCN2CCCC[C@@H]12
InChIInChI=1S/C15H21ClN2OS/c16-14-6-4-11(20-14)5-7-15(19)17-12-8-10-18-9-2-1-3-13(12)18/h4,6,12-13H,1-3,5,7-10H2,(H,17,19)/t12-,13-/m0/s1
InChIKeyYMLXGAZDSCTJJG-STQMWFEESA-N
MW312.87 g/mol
LogP3.08
Rot. Bonds4

About N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(5-chlorothiophen-2-yl)propanamide

N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(5-chlorothiophen-2-yl)propanamide (PubChem CID 100838666) has the molecular formula C15H21ClN2OS and a molecular weight of 312.87 g/mol. Its IUPAC name is N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(5-chlorothiophen-2-yl)propanamide.

Molecular Properties

Compound NameN-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(5-chlorothiophen-2-yl)propanamide
PubChem CID100838666
Molecular FormulaC15H21ClN2OS
Molecular Weight312.87 g/mol
Exact Mass312.11
IUPAC NameN-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(5-chlorothiophen-2-yl)propanamide
SMILESO=C(CCc1ccc(Cl)s1)N[C@H]1CCN2CCCC[C@@H]12
InChIInChI=1S/C15H21ClN2OS/c16-14-6-4-11(20-14)5-7-15(19)17-12-8-10-18-9-2-1-3-13(12)18/h4,6,12-13H,1-3,5,7-10H2,(H,17,19)/t12-,13-/m0/s1
InChIKeyYMLXGAZDSCTJJG-STQMWFEESA-N
XLogP3.08
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.87
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-thiophen-3-ylpropanamide
CID 94867277
3-(5-chlorothiophen-2-yl)-N-(2-methylpiperidin-3-yl)propanamide
CID 120576515
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-hydroxybutanamide
CID 79200616
3-(5-chlorothiophen-2-yl)-N-(2-methylpiperidin-3-yl)propanamide;hydrochloride
CID 120576514
3-(5-chlorothiophen-2-yl)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119451026
N-(4-aminocyclohexyl)-3-(5-chlorothiophen-2-yl)propanamide
CID 119475922
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-bromoacetamide
CID 63680826
3-(5-chlorothiophen-2-yl)-N-(3-methylpiperidin-4-yl)propanamide;hydrochloride
CID 120555813
3-(5-chlorothiophen-2-yl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]propanamide
CID 60559749
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
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 75403364

Frequently Asked Questions

What is the IUPAC name of N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(5-chlorothiophen-2-yl)propanamide?
The IUPAC name of N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(5-chlorothiophen-2-yl)propanamide (CID 100838666) is N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(5-chlorothiophen-2-yl)propanamide.
What is the SMILES notation for N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(5-chlorothiophen-2-yl)propanamide?
The canonical SMILES for N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(5-chlorothiophen-2-yl)propanamide is O=C(CCc1ccc(Cl)s1)N[C@H]1CCN2CCCC[C@@H]12.
What is the InChIKey of N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(5-chlorothiophen-2-yl)propanamide?
The InChIKey is YMLXGAZDSCTJJG-STQMWFEESA-N. The full InChI is InChI=1S/C15H21ClN2OS/c16-14-6-4-11(20-14)5-7-15(19)17-12-8-10-18-9-2-1-3-13(12)18/h4,6,12-13H,1-3,5,7-10H2,(H,17,19)/t12-,13-/m0/s1.
What are the key properties of N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(5-chlorothiophen-2-yl)propanamide?
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(5-chlorothiophen-2-yl)propanamide has a molecular weight of 312.87 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(5-chlorothiophen-2-yl)propanamide is sourced from PubChem (CID 100838666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).