(3aR,7aS)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide

C17H26N4OS — CID 138045032

IUPAC(3aR,7aS)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
SMILESO=C(NC1CCN(c2nccs2)CC1)N1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C17H26N4OS/c22-16(21-11-13-3-1-2-4-14(13)12-21)19-15-5-8-20(9-6-15)17-18-7-10-23-17/h7,10,13-15H,1-6,8-9,11-12H2,(H,19,22)/t13-,14+
InChIKeyCKXLLDASGIFAAJ-OKILXGFUSA-N
MW334.49 g/mol
LogP2.94
Rot. Bonds2

About (3aR,7aS)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide

(3aR,7aS)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide (PubChem CID 138045032) has the molecular formula C17H26N4OS and a molecular weight of 334.49 g/mol. Its IUPAC name is (3aR,7aS)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aR,7aS)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
PubChem CID138045032
Molecular FormulaC17H26N4OS
Molecular Weight334.49 g/mol
Exact Mass334.18
IUPAC Name(3aR,7aS)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
SMILESO=C(NC1CCN(c2nccs2)CC1)N1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C17H26N4OS/c22-16(21-11-13-3-1-2-4-14(13)12-21)19-15-5-8-20(9-6-15)17-18-7-10-23-17/h7,10,13-15H,1-6,8-9,11-12H2,(H,19,22)/t13-,14+
InChIKeyCKXLLDASGIFAAJ-OKILXGFUSA-N
XLogP2.94
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,7aS)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide with MolForge

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Related Compounds

(1S)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]cyclohex-3-ene-1-carboxamide
CID 97415247
(2S)-N-cycloheptyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanamide
CID 30138516
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
1-(4-chlorophenyl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]urea
CID 90597446
4-methyl-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]thiophene-2-carboxamide
CID 90597173
N-[(3R)-2-oxoazepan-3-yl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 94030514
N-cyclopropyl-4-(1,3-thiazol-2-yl)piperazine-1-carbothioamide
CID 115576653
4-phenyl-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]benzamide
CID 90597412
N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]furan-2-carboxamide
CID 73168320
1-cyclohexyl-3-[3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propyl]urea
CID 18152913
N-cyclopropyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 29439867
2-methylsulfanyl-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]benzamide
CID 90597201

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The IUPAC name of (3aR,7aS)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide (CID 138045032) is (3aR,7aS)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide.
What is the SMILES notation for (3aR,7aS)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The canonical SMILES for (3aR,7aS)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is O=C(NC1CCN(c2nccs2)CC1)N1C[C@H]2CCCC[C@H]2C1.
What is the InChIKey of (3aR,7aS)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The InChIKey is CKXLLDASGIFAAJ-OKILXGFUSA-N. The full InChI is InChI=1S/C17H26N4OS/c22-16(21-11-13-3-1-2-4-14(13)12-21)19-15-5-8-20(9-6-15)17-18-7-10-23-17/h7,10,13-15H,1-6,8-9,11-12H2,(H,19,22)/t13-,14+.
What are the key properties of (3aR,7aS)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
(3aR,7aS)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide has a molecular weight of 334.49 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is sourced from PubChem (CID 138045032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).