N-(thian-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C15H26N2OS — CID 115733923

IUPACN-(thian-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(NCC1CCSCC1)C1CC2CCCCC2N1
InChIInChI=1S/C15H26N2OS/c18-15(16-10-11-5-7-19-8-6-11)14-9-12-3-1-2-4-13(12)17-14/h11-14,17H,1-10H2,(H,16,18)
InChIKeyOWTXVOYIDFYGTA-UHFFFAOYSA-N
MW282.45 g/mol
LogP2.17
Rot. Bonds3

About N-(thian-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-(thian-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 115733923) has the molecular formula C15H26N2OS and a molecular weight of 282.45 g/mol. Its IUPAC name is N-(thian-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(thian-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID115733923
Molecular FormulaC15H26N2OS
Molecular Weight282.45 g/mol
Exact Mass282.18
IUPAC NameN-(thian-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(NCC1CCSCC1)C1CC2CCCCC2N1
InChIInChI=1S/C15H26N2OS/c18-15(16-10-11-5-7-19-8-6-11)14-9-12-3-1-2-4-13(12)17-14/h11-14,17H,1-10H2,(H,16,18)
InChIKeyOWTXVOYIDFYGTA-UHFFFAOYSA-N
XLogP2.17
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-hydroxycyclohexyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 106135587
N-(thian-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119313222
(1S,3S,5S)-N-(cyclobutylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
CID 131008534
N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119324839
N-(3-cyclopentylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 103795254
N-[(1-benzylpiperidin-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119864183
N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119290994
N-(3-cyclopentylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119289828
N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119856145
(2S)-N-(thian-4-ylmethyl)pyrrolidine-2-carboxamide
CID 103796007
(2R)-N-(thian-4-ylmethyl)pyrrolidine-2-carboxamide
CID 103796004
N-(3-methoxypropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119262546

Frequently Asked Questions

What is the IUPAC name of N-(thian-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-(thian-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 115733923) is N-(thian-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-(thian-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-(thian-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is O=C(NCC1CCSCC1)C1CC2CCCCC2N1.
What is the InChIKey of N-(thian-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is OWTXVOYIDFYGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2OS/c18-15(16-10-11-5-7-19-8-6-11)14-9-12-3-1-2-4-13(12)17-14/h11-14,17H,1-10H2,(H,16,18).
What are the key properties of N-(thian-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-(thian-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 282.45 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thian-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 115733923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).