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

C14H25ClN2OS — CID 119313222

IUPACN-(thian-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(NC1CCSCC1)C1CC2CCCCC2N1
InChIInChI=1S/C14H24N2OS.ClH/c17-14(15-11-5-7-18-8-6-11)13-9-10-3-1-2-4-12(10)16-13;/h10-13,16H,1-9H2,(H,15,17);1H
InChIKeyMJHZWYYKKDPBDK-UHFFFAOYSA-N
MW304.89 g/mol
LogP2.34
Rot. Bonds2

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

N-(thian-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 119313222) has the molecular formula C14H25ClN2OS and a molecular weight of 304.89 g/mol. Its IUPAC name is N-(thian-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(thian-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
PubChem CID119313222
Molecular FormulaC14H25ClN2OS
Molecular Weight304.89 g/mol
Exact Mass304.14
IUPAC NameN-(thian-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(NC1CCSCC1)C1CC2CCCCC2N1
InChIInChI=1S/C14H24N2OS.ClH/c17-14(15-11-5-7-18-8-6-11)13-9-10-3-1-2-4-12(10)16-13;/h10-13,16H,1-9H2,(H,15,17);1H
InChIKeyMJHZWYYKKDPBDK-UHFFFAOYSA-N
XLogP2.34
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.89
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(thian-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride with MolForge

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Related Compounds

N-cyclopropyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24711712
N-(4-hydroxycyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24706207
N-(1-acetylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119112186
(1S,3S,5S)-N-cyclopentyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
CID 131065859
N-(thian-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 115733923
(1R,3S,5R)-N-(thiolan-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 131019792
N-(1-ethylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119831836
N-(1-cyclopropylsulfonylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119341222
N-(3-methylsulfanylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119329950
N-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66469551
N-(1-phenylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119863000
(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbohydrazide
CID 124677412

Frequently Asked Questions

What is the IUPAC name of N-(thian-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-(thian-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (CID 119313222) is N-(thian-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(thian-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-(thian-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is Cl.O=C(NC1CCSCC1)C1CC2CCCCC2N1.
What is the InChIKey of N-(thian-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is MJHZWYYKKDPBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS.ClH/c17-14(15-11-5-7-18-8-6-11)13-9-10-3-1-2-4-12(10)16-13;/h10-13,16H,1-9H2,(H,15,17);1H.
What are the key properties of N-(thian-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
N-(thian-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 304.89 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thian-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119313222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).