(3aR,6S)-N-tert-butyl-2,3,3a,4,5,6,7,7a-octahydrothieno[3,2-c]pyridine-6-carboxamide

C12H22N2OS — CID 59116061

IUPAC(3aR,6S)-N-tert-butyl-2,3,3a,4,5,6,7,7a-octahydrothieno[3,2-c]pyridine-6-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CC2SCC[C@@H]2CN1
InChIInChI=1S/C12H22N2OS/c1-12(2,3)14-11(15)9-6-10-8(7-13-9)4-5-16-10/h8-10,13H,4-7H2,1-3H3,(H,14,15)/t8-,9+,10?/m1/s1
InChIKeyZGYHRQYSVOFYFQ-ZDGBYWQASA-N
MW242.39 g/mol
LogP1.38
Rot. Bonds1

About (3aR,6S)-N-tert-butyl-2,3,3a,4,5,6,7,7a-octahydrothieno[3,2-c]pyridine-6-carboxamide

(3aR,6S)-N-tert-butyl-2,3,3a,4,5,6,7,7a-octahydrothieno[3,2-c]pyridine-6-carboxamide (PubChem CID 59116061) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is (3aR,6S)-N-tert-butyl-2,3,3a,4,5,6,7,7a-octahydrothieno[3,2-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name(3aR,6S)-N-tert-butyl-2,3,3a,4,5,6,7,7a-octahydrothieno[3,2-c]pyridine-6-carboxamide
PubChem CID59116061
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name(3aR,6S)-N-tert-butyl-2,3,3a,4,5,6,7,7a-octahydrothieno[3,2-c]pyridine-6-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CC2SCC[C@@H]2CN1
InChIInChI=1S/C12H22N2OS/c1-12(2,3)14-11(15)9-6-10-8(7-13-9)4-5-16-10/h8-10,13H,4-7H2,1-3H3,(H,14,15)/t8-,9+,10?/m1/s1
InChIKeyZGYHRQYSVOFYFQ-ZDGBYWQASA-N
XLogP1.38
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aR,6S)-N-tert-butyl-2,3,3a,4,5,6,7,7a-octahydrothieno[3,2-c]pyridine-6-carboxamide with MolForge

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Related Compounds

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N-tert-butyl-1,3-thiazolidine-4-carboxamide;hydrochloride
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(2R,4aR,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
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(2S,4aS,8aS)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 10977514
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(3aR,7aS)-5-(3-amino-2-hydroxy-4-phenylbutyl)-N-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridine-6-carboxamide
CID 59041396
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 119748183
(2S)-N-tert-butylpyrrolidin-1-ium-2-carboxamide
CID 42148489
N-tert-butylcyclooctanecarboxamide
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Frequently Asked Questions

What is the IUPAC name of (3aR,6S)-N-tert-butyl-2,3,3a,4,5,6,7,7a-octahydrothieno[3,2-c]pyridine-6-carboxamide?
The IUPAC name of (3aR,6S)-N-tert-butyl-2,3,3a,4,5,6,7,7a-octahydrothieno[3,2-c]pyridine-6-carboxamide (CID 59116061) is (3aR,6S)-N-tert-butyl-2,3,3a,4,5,6,7,7a-octahydrothieno[3,2-c]pyridine-6-carboxamide.
What is the SMILES notation for (3aR,6S)-N-tert-butyl-2,3,3a,4,5,6,7,7a-octahydrothieno[3,2-c]pyridine-6-carboxamide?
The canonical SMILES for (3aR,6S)-N-tert-butyl-2,3,3a,4,5,6,7,7a-octahydrothieno[3,2-c]pyridine-6-carboxamide is CC(C)(C)NC(=O)[C@@H]1CC2SCC[C@@H]2CN1.
What is the InChIKey of (3aR,6S)-N-tert-butyl-2,3,3a,4,5,6,7,7a-octahydrothieno[3,2-c]pyridine-6-carboxamide?
The InChIKey is ZGYHRQYSVOFYFQ-ZDGBYWQASA-N. The full InChI is InChI=1S/C12H22N2OS/c1-12(2,3)14-11(15)9-6-10-8(7-13-9)4-5-16-10/h8-10,13H,4-7H2,1-3H3,(H,14,15)/t8-,9+,10?/m1/s1.
What are the key properties of (3aR,6S)-N-tert-butyl-2,3,3a,4,5,6,7,7a-octahydrothieno[3,2-c]pyridine-6-carboxamide?
(3aR,6S)-N-tert-butyl-2,3,3a,4,5,6,7,7a-octahydrothieno[3,2-c]pyridine-6-carboxamide has a molecular weight of 242.39 g/mol, XLogP of 1.38, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S)-N-tert-butyl-2,3,3a,4,5,6,7,7a-octahydrothieno[3,2-c]pyridine-6-carboxamide is sourced from PubChem (CID 59116061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).