N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride

C19H35Cl2N3OS — CID 119856145

IUPACN-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCC1(N2CCSCC2)CCCC1)C1CC2CCCCC2N1
InChIInChI=1S/C19H33N3OS.2ClH/c23-18(17-13-15-5-1-2-6-16(15)21-17)20-14-19(7-3-4-8-19)22-9-11-24-12-10-22;;/h15-17,21H,1-14H2,(H,20,23);2*1H
InChIKeyUINPXWAGSJLKPF-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.23
Rot. Bonds4

About N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride

N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride (PubChem CID 119856145) has the molecular formula C19H35Cl2N3OS and a molecular weight of 424.48 g/mol. Its IUPAC name is N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
PubChem CID119856145
Molecular FormulaC19H35Cl2N3OS
Molecular Weight424.48 g/mol
Exact Mass423.19
IUPAC NameN-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCC1(N2CCSCC2)CCCC1)C1CC2CCCCC2N1
InChIInChI=1S/C19H33N3OS.2ClH/c23-18(17-13-15-5-1-2-6-16(15)21-17)20-14-19(7-3-4-8-19)22-9-11-24-12-10-22;;/h15-17,21H,1-14H2,(H,20,23);2*1H
InChIKeyUINPXWAGSJLKPF-UHFFFAOYSA-N
XLogP3.23
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-morpholin-4-ylcyclohexyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119268173
N-[(1-morpholin-4-ylcyclohexyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119268174
N-[(4-piperidin-1-yloxan-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119886702
N-[(1-ethylcyclopentyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 103797849
N-(thian-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 115733923
1-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]cyclopropane-1-carboxylic acid
CID 115450670
N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119887107
N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]piperidine-3-carboxamide;dihydrochloride
CID 119887041
N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 65120164
N-(thian-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119313222
N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119290994
N-[(3-hydroxyoxolan-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 106101406

Frequently Asked Questions

What is the IUPAC name of N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
The IUPAC name of N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride (CID 119856145) is N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride is Cl.Cl.O=C(NCC1(N2CCSCC2)CCCC1)C1CC2CCCCC2N1.
What is the InChIKey of N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
The InChIKey is UINPXWAGSJLKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3OS.2ClH/c23-18(17-13-15-5-1-2-6-16(15)21-17)20-14-19(7-3-4-8-19)22-9-11-24-12-10-22;;/h15-17,21H,1-14H2,(H,20,23);2*1H.
What are the key properties of N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride has a molecular weight of 424.48 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 119856145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).