N-cyclohexyl-11-methyl-9-oxo-10-(3-phenylpropyl)-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide

C26H31N3O2S — CID 53033707

IUPACN-cyclohexyl-11-methyl-9-oxo-10-(3-phenylpropyl)-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
SMILESCC1(C(=O)NC2CCCCC2)Cn2c(cc3ccsc32)C(=O)N1CCCc1ccccc1
InChIInChI=1S/C26H31N3O2S/c1-26(25(31)27-21-12-6-3-7-13-21)18-28-22(17-20-14-16-32-24(20)28)23(30)29(26)15-8-11-19-9-4-2-5-10-19/h2,4-5,9-10,14,16-17,21H,3,6-8,11-13,15,18H2,1H3,(H,27,31)
InChIKeyPNJCGPSUXLNZLW-UHFFFAOYSA-N
MW449.62 g/mol
LogP5.00
Rot. Bonds6

About N-cyclohexyl-11-methyl-9-oxo-10-(3-phenylpropyl)-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide

N-cyclohexyl-11-methyl-9-oxo-10-(3-phenylpropyl)-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide (PubChem CID 53033707) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is N-cyclohexyl-11-methyl-9-oxo-10-(3-phenylpropyl)-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-11-methyl-9-oxo-10-(3-phenylpropyl)-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
PubChem CID53033707
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC NameN-cyclohexyl-11-methyl-9-oxo-10-(3-phenylpropyl)-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
SMILESCC1(C(=O)NC2CCCCC2)Cn2c(cc3ccsc32)C(=O)N1CCCc1ccccc1
InChIInChI=1S/C26H31N3O2S/c1-26(25(31)27-21-12-6-3-7-13-21)18-28-22(17-20-14-16-32-24(20)28)23(30)29(26)15-8-11-19-9-4-2-5-10-19/h2,4-5,9-10,14,16-17,21H,3,6-8,11-13,15,18H2,1H3,(H,27,31)
InChIKeyPNJCGPSUXLNZLW-UHFFFAOYSA-N
XLogP5.00
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-7-methoxy-3-methyl-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273001
N-cyclohexyl-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
CID 53033718
N-cyclohexyl-10-[(2-methoxyphenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
CID 53033714
N-cyclohexyl-11-methyl-9-oxo-10-(3-phenylpropyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 50756429
(11S)-N-cycloheptyl-4,11-dimethyl-9-oxo-10-(3-phenylpropyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92721511
(11S)-N-benzyl-11-methyl-10-[2-(4-methylphenyl)ethyl]-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
CID 95068062
N-cyclooctyl-6-(furan-2-yl)-3-methyl-1-oxo-2-(3-phenylpropyl)-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 22554264
N-cyclopentyl-3-methyl-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757161
(11S)-N-cyclohexyl-10-(3-methoxyphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
CID 95055677
2-butyl-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 50756930
(3R)-N-cyclopentyl-3-methyl-1-oxo-6-phenyl-2-(2-phenylethyl)-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 92886636
N-cycloheptyl-3-methyl-1-oxo-2-propyl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273111

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-11-methyl-9-oxo-10-(3-phenylpropyl)-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide?
The IUPAC name of N-cyclohexyl-11-methyl-9-oxo-10-(3-phenylpropyl)-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide (CID 53033707) is N-cyclohexyl-11-methyl-9-oxo-10-(3-phenylpropyl)-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide.
What is the SMILES notation for N-cyclohexyl-11-methyl-9-oxo-10-(3-phenylpropyl)-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide?
The canonical SMILES for N-cyclohexyl-11-methyl-9-oxo-10-(3-phenylpropyl)-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide is CC1(C(=O)NC2CCCCC2)Cn2c(cc3ccsc32)C(=O)N1CCCc1ccccc1.
What is the InChIKey of N-cyclohexyl-11-methyl-9-oxo-10-(3-phenylpropyl)-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide?
The InChIKey is PNJCGPSUXLNZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-26(25(31)27-21-12-6-3-7-13-21)18-28-22(17-20-14-16-32-24(20)28)23(30)29(26)15-8-11-19-9-4-2-5-10-19/h2,4-5,9-10,14,16-17,21H,3,6-8,11-13,15,18H2,1H3,(H,27,31).
What are the key properties of N-cyclohexyl-11-methyl-9-oxo-10-(3-phenylpropyl)-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide?
N-cyclohexyl-11-methyl-9-oxo-10-(3-phenylpropyl)-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide has a molecular weight of 449.62 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-11-methyl-9-oxo-10-(3-phenylpropyl)-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide is sourced from PubChem (CID 53033707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).