N-[(1R)-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

C21H24N2OS — CID 97262414

IUPACN-[(1R)-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESC[C@@H](NC(=O)c1cc2c(s1)-c1ccccc1CC2)C1=CCN(C)CC1
InChIInChI=1S/C21H24N2OS/c1-14(15-9-11-23(2)12-10-15)22-21(24)19-13-17-8-7-16-5-3-4-6-18(16)20(17)25-19/h3-6,9,13-14H,7-8,10-12H2,1-2H3,(H,22,24)/t14-/m1/s1
InChIKeyIFEOENAXJJTITD-CQSZACIVSA-N
MW352.50 g/mol
LogP3.89
Rot. Bonds3

About N-[(1R)-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

N-[(1R)-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 97262414) has the molecular formula C21H24N2OS and a molecular weight of 352.50 g/mol. Its IUPAC name is N-[(1R)-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID97262414
Molecular FormulaC21H24N2OS
Molecular Weight352.50 g/mol
Exact Mass352.16
IUPAC NameN-[(1R)-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESC[C@@H](NC(=O)c1cc2c(s1)-c1ccccc1CC2)C1=CCN(C)CC1
InChIInChI=1S/C21H24N2OS/c1-14(15-9-11-23(2)12-10-15)22-21(24)19-13-17-8-7-16-5-3-4-6-18(16)20(17)25-19/h3-6,9,13-14H,7-8,10-12H2,1-2H3,(H,22,24)/t14-/m1/s1
InChIKeyIFEOENAXJJTITD-CQSZACIVSA-N
XLogP3.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of N-[(1R)-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 97262414) is N-[(1R)-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for N-[(1R)-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is C[C@@H](NC(=O)c1cc2c(s1)-c1ccccc1CC2)C1=CCN(C)CC1.
What is the InChIKey of N-[(1R)-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is IFEOENAXJJTITD-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24N2OS/c1-14(15-9-11-23(2)12-10-15)22-21(24)19-13-17-8-7-16-5-3-4-6-18(16)20(17)25-19/h3-6,9,13-14H,7-8,10-12H2,1-2H3,(H,22,24)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
N-[(1R)-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 352.50 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 97262414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).