N-cyclohexyl-4-ethyl-10-(furan-2-ylmethyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C24H29N3O3S — CID 50756297

IUPACN-cyclohexyl-4-ethyl-10-(furan-2-ylmethyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESCCc1cc2c(cc3n2CC(C)(C(=O)NC2CCCCC2)N(Cc2ccco2)C3=O)s1
InChIInChI=1S/C24H29N3O3S/c1-3-18-12-19-21(31-18)13-20-22(28)27(14-17-10-7-11-30-17)24(2,15-26(19)20)23(29)25-16-8-5-4-6-9-16/h7,10-13,16H,3-6,8-9,14-15H2,1-2H3,(H,25,29)
InChIKeyRVNNOIGSJGQXQP-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.72
Rot. Bonds5

About N-cyclohexyl-4-ethyl-10-(furan-2-ylmethyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

N-cyclohexyl-4-ethyl-10-(furan-2-ylmethyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 50756297) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is N-cyclohexyl-4-ethyl-10-(furan-2-ylmethyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-4-ethyl-10-(furan-2-ylmethyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
PubChem CID50756297
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC NameN-cyclohexyl-4-ethyl-10-(furan-2-ylmethyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESCCc1cc2c(cc3n2CC(C)(C(=O)NC2CCCCC2)N(Cc2ccco2)C3=O)s1
InChIInChI=1S/C24H29N3O3S/c1-3-18-12-19-21(31-18)13-20-22(28)27(14-17-10-7-11-30-17)24(2,15-26(19)20)23(29)25-16-8-5-4-6-9-16/h7,10-13,16H,3-6,8-9,14-15H2,1-2H3,(H,25,29)
InChIKeyRVNNOIGSJGQXQP-UHFFFAOYSA-N
XLogP4.72
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-ethyl-10-(furan-2-ylmethyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The IUPAC name of N-cyclohexyl-4-ethyl-10-(furan-2-ylmethyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 50756297) is N-cyclohexyl-4-ethyl-10-(furan-2-ylmethyl)-11-methyl-9-oxo-5-thia-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-ethyl-10-(furan-2-ylmethyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The canonical SMILES for N-cyclohexyl-4-ethyl-10-(furan-2-ylmethyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is CCc1cc2c(cc3n2CC(C)(C(=O)NC2CCCCC2)N(Cc2ccco2)C3=O)s1.
What is the InChIKey of N-cyclohexyl-4-ethyl-10-(furan-2-ylmethyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The InChIKey is RVNNOIGSJGQXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-3-18-12-19-21(31-18)13-20-22(28)27(14-17-10-7-11-30-17)24(2,15-26(19)20)23(29)25-16-8-5-4-6-9-16/h7,10-13,16H,3-6,8-9,14-15H2,1-2H3,(H,25,29).
What are the key properties of N-cyclohexyl-4-ethyl-10-(furan-2-ylmethyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
N-cyclohexyl-4-ethyl-10-(furan-2-ylmethyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 439.58 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-ethyl-10-(furan-2-ylmethyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 50756297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).