N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride

C20H27ClN4O2S — CID 119455324

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride
SMILESCc1c(C(=O)NC2CC3CCC(C2)N3)sc2nc3n(c(=O)c12)CCCCC3.Cl
InChIInChI=1S/C20H26N4O2S.ClH/c1-11-16-19(23-15-5-3-2-4-8-24(15)20(16)26)27-17(11)18(25)22-14-9-12-6-7-13(10-14)21-12;/h12-14,21H,2-10H2,1H3,(H,22,25);1H
InChIKeyUYZVFEYHXHKJQG-UHFFFAOYSA-N
MW422.98 g/mol
LogP2.93
Rot. Bonds2

About N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride

N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride (PubChem CID 119455324) has the molecular formula C20H27ClN4O2S and a molecular weight of 422.98 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride
PubChem CID119455324
Molecular FormulaC20H27ClN4O2S
Molecular Weight422.98 g/mol
Exact Mass422.15
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride
SMILESCc1c(C(=O)NC2CC3CCC(C2)N3)sc2nc3n(c(=O)c12)CCCCC3.Cl
InChIInChI=1S/C20H26N4O2S.ClH/c1-11-16-19(23-15-5-3-2-4-8-24(15)20(16)26)27-17(11)18(25)22-14-9-12-6-7-13(10-14)21-12;/h12-14,21H,2-10H2,1H3,(H,22,25);1H
InChIKeyUYZVFEYHXHKJQG-UHFFFAOYSA-N
XLogP2.93
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride (CID 119455324) is N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride is Cc1c(C(=O)NC2CC3CCC(C2)N3)sc2nc3n(c(=O)c12)CCCCC3.Cl.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride?
The InChIKey is UYZVFEYHXHKJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S.ClH/c1-11-16-19(23-15-5-3-2-4-8-24(15)20(16)26)27-17(11)18(25)22-14-9-12-6-7-13(10-14)21-12;/h12-14,21H,2-10H2,1H3,(H,22,25);1H.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride?
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride has a molecular weight of 422.98 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride is sourced from PubChem (CID 119455324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).