N-cyclohexyl-N-(furan-2-ylmethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

C24H29N3O3S — CID 22520713

IUPACN-cyclohexyl-N-(furan-2-ylmethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
SMILESCc1c(C(=O)N(Cc2ccco2)C2CCCCC2)sc2nc3n(c(=O)c12)CCCCC3
InChIInChI=1S/C24H29N3O3S/c1-16-20-22(25-19-12-6-3-7-13-26(19)23(20)28)31-21(16)24(29)27(15-18-11-8-14-30-18)17-9-4-2-5-10-17/h8,11,14,17H,2-7,9-10,12-13,15H2,1H3
InChIKeyGTEFGVXLKHLXSF-UHFFFAOYSA-N
MW439.58 g/mol
LogP5.06
Rot. Bonds4

About N-cyclohexyl-N-(furan-2-ylmethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

N-cyclohexyl-N-(furan-2-ylmethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (PubChem CID 22520713) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is N-cyclohexyl-N-(furan-2-ylmethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-N-(furan-2-ylmethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
PubChem CID22520713
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC NameN-cyclohexyl-N-(furan-2-ylmethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
SMILESCc1c(C(=O)N(Cc2ccco2)C2CCCCC2)sc2nc3n(c(=O)c12)CCCCC3
InChIInChI=1S/C24H29N3O3S/c1-16-20-22(25-19-12-6-3-7-13-26(19)23(20)28)31-21(16)24(29)27(15-18-11-8-14-30-18)17-9-4-2-5-10-17/h8,11,14,17H,2-7,9-10,12-13,15H2,1H3
InChIKeyGTEFGVXLKHLXSF-UHFFFAOYSA-N
XLogP5.06
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-(furan-2-ylmethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
The IUPAC name of N-cyclohexyl-N-(furan-2-ylmethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (CID 22520713) is N-cyclohexyl-N-(furan-2-ylmethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.
What is the SMILES notation for N-cyclohexyl-N-(furan-2-ylmethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
The canonical SMILES for N-cyclohexyl-N-(furan-2-ylmethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)N(Cc2ccco2)C2CCCCC2)sc2nc3n(c(=O)c12)CCCCC3.
What is the InChIKey of N-cyclohexyl-N-(furan-2-ylmethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
The InChIKey is GTEFGVXLKHLXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-16-20-22(25-19-12-6-3-7-13-26(19)23(20)28)31-21(16)24(29)27(15-18-11-8-14-30-18)17-9-4-2-5-10-17/h8,11,14,17H,2-7,9-10,12-13,15H2,1H3.
What are the key properties of N-cyclohexyl-N-(furan-2-ylmethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
N-cyclohexyl-N-(furan-2-ylmethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 439.58 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-(furan-2-ylmethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 22520713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).