N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide

C16H25N5OS — CID 94031670

IUPACN-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
SMILESO=C(N[C@H]1CCN2CCCC[C@H]12)N1CCN(c2nccs2)CC1
InChIInChI=1S/C16H25N5OS/c22-15(18-13-4-7-19-6-2-1-3-14(13)19)20-8-10-21(11-9-20)16-17-5-12-23-16/h5,12-14H,1-4,6-11H2,(H,18,22)/t13-,14+/m0/s1
InChIKeyOOHHGQAVYLRMOV-UONOGXRCSA-N
MW335.48 g/mol
LogP1.60
Rot. Bonds2

About N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide

N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide (PubChem CID 94031670) has the molecular formula C16H25N5OS and a molecular weight of 335.48 g/mol. Its IUPAC name is N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
PubChem CID94031670
Molecular FormulaC16H25N5OS
Molecular Weight335.48 g/mol
Exact Mass335.18
IUPAC NameN-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
SMILESO=C(N[C@H]1CCN2CCCC[C@H]12)N1CCN(c2nccs2)CC1
InChIInChI=1S/C16H25N5OS/c22-15(18-13-4-7-19-6-2-1-3-14(13)19)20-8-10-21(11-9-20)16-17-5-12-23-16/h5,12-14H,1-4,6-11H2,(H,18,22)/t13-,14+/m0/s1
InChIKeyOOHHGQAVYLRMOV-UONOGXRCSA-N
XLogP1.60
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methylsulfonylpiperazine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide?
The IUPAC name of N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide (CID 94031670) is N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide is O=C(N[C@H]1CCN2CCCC[C@H]12)N1CCN(c2nccs2)CC1.
What is the InChIKey of N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide?
The InChIKey is OOHHGQAVYLRMOV-UONOGXRCSA-N. The full InChI is InChI=1S/C16H25N5OS/c22-15(18-13-4-7-19-6-2-1-3-14(13)19)20-8-10-21(11-9-20)16-17-5-12-23-16/h5,12-14H,1-4,6-11H2,(H,18,22)/t13-,14+/m0/s1.
What are the key properties of N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide?
N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide has a molecular weight of 335.48 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 94031670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).