N-cyclohexyl-4,11-dimethyl-9-oxo-10-(thiophen-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C23H27N3O3S — CID 46272200

IUPACN-cyclohexyl-4,11-dimethyl-9-oxo-10-(thiophen-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESCc1cc2c(cc3n2CC(C)(C(=O)NC2CCCCC2)N(Cc2cccs2)C3=O)o1
InChIInChI=1S/C23H27N3O3S/c1-15-11-18-20(29-15)12-19-21(27)26(13-17-9-6-10-30-17)23(2,14-25(18)19)22(28)24-16-7-4-3-5-8-16/h6,9-12,16H,3-5,7-8,13-14H2,1-2H3,(H,24,28)
InChIKeyJNGFGLMOSLJOEF-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.47
Rot. Bonds4

About N-cyclohexyl-4,11-dimethyl-9-oxo-10-(thiophen-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

N-cyclohexyl-4,11-dimethyl-9-oxo-10-(thiophen-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 46272200) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is N-cyclohexyl-4,11-dimethyl-9-oxo-10-(thiophen-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-4,11-dimethyl-9-oxo-10-(thiophen-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
PubChem CID46272200
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC NameN-cyclohexyl-4,11-dimethyl-9-oxo-10-(thiophen-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESCc1cc2c(cc3n2CC(C)(C(=O)NC2CCCCC2)N(Cc2cccs2)C3=O)o1
InChIInChI=1S/C23H27N3O3S/c1-15-11-18-20(29-15)12-19-21(27)26(13-17-9-6-10-30-17)23(2,14-25(18)19)22(28)24-16-7-4-3-5-8-16/h6,9-12,16H,3-5,7-8,13-14H2,1-2H3,(H,24,28)
InChIKeyJNGFGLMOSLJOEF-UHFFFAOYSA-N
XLogP4.47
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4,11-dimethyl-9-oxo-10-(thiophen-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The IUPAC name of N-cyclohexyl-4,11-dimethyl-9-oxo-10-(thiophen-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 46272200) is N-cyclohexyl-4,11-dimethyl-9-oxo-10-(thiophen-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.
What is the SMILES notation for N-cyclohexyl-4,11-dimethyl-9-oxo-10-(thiophen-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The canonical SMILES for N-cyclohexyl-4,11-dimethyl-9-oxo-10-(thiophen-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is Cc1cc2c(cc3n2CC(C)(C(=O)NC2CCCCC2)N(Cc2cccs2)C3=O)o1.
What is the InChIKey of N-cyclohexyl-4,11-dimethyl-9-oxo-10-(thiophen-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The InChIKey is JNGFGLMOSLJOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-15-11-18-20(29-15)12-19-21(27)26(13-17-9-6-10-30-17)23(2,14-25(18)19)22(28)24-16-7-4-3-5-8-16/h6,9-12,16H,3-5,7-8,13-14H2,1-2H3,(H,24,28).
What are the key properties of N-cyclohexyl-4,11-dimethyl-9-oxo-10-(thiophen-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
N-cyclohexyl-4,11-dimethyl-9-oxo-10-(thiophen-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4,11-dimethyl-9-oxo-10-(thiophen-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 46272200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).