3,5-dimethoxy-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide

C22H18N2O3S — CID 4098299

IUPAC3,5-dimethoxy-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2nc3c(cc4c5c(cccc53)CC4)s2)c1
InChIInChI=1S/C22H18N2O3S/c1-26-15-8-14(9-16(11-15)27-2)21(25)24-22-23-20-17-5-3-4-12-6-7-13(19(12)17)10-18(20)28-22/h3-5,8-11H,6-7H2,1-2H3,(H,23,24,25)
InChIKeyOMWBRQPVKSOMEL-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.82
Rot. Bonds4

About 3,5-dimethoxy-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide

3,5-dimethoxy-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide (PubChem CID 4098299) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is 3,5-dimethoxy-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
PubChem CID4098299
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Name3,5-dimethoxy-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2nc3c(cc4c5c(cccc53)CC4)s2)c1
InChIInChI=1S/C22H18N2O3S/c1-26-15-8-14(9-16(11-15)27-2)21(25)24-22-23-20-17-5-3-4-12-6-7-13(19(12)17)10-18(20)28-22/h3-5,8-11H,6-7H2,1-2H3,(H,23,24,25)
InChIKeyOMWBRQPVKSOMEL-UHFFFAOYSA-N
XLogP4.82
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,5-dimethoxy-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide with MolForge

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Related Compounds

N-benzo[e][1,3]benzothiazol-2-yl-3,5-dimethoxybenzamide
CID 5244881
N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)furan-2-carboxamide
CID 3641742
5-(furan-2-yl)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)-1,2-oxazole-3-carboxamide
CID 121082941
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
CID 27602410
N-(4-ethyl-1,3-benzothiazol-2-yl)-3,5-dimethoxybenzamide
CID 7189824
4-[bis(2-cyanoethyl)sulfamoyl]-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
CID 4294054
2-phenyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)quinoline-4-carboxamide
CID 4524436
1-(3,4-dichlorophenyl)-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea
CID 121080546
1-[(4-fluorophenyl)methyl]-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea
CID 121082272
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
CID 4524435
2-(benzenesulfonamido)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
CID 121040698
2-(5-chlorothiophen-2-yl)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)acetamide
CID 41340489

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide?
The IUPAC name of 3,5-dimethoxy-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide (CID 4098299) is 3,5-dimethoxy-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide?
The canonical SMILES for 3,5-dimethoxy-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide is COc1cc(OC)cc(C(=O)Nc2nc3c(cc4c5c(cccc53)CC4)s2)c1.
What is the InChIKey of 3,5-dimethoxy-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide?
The InChIKey is OMWBRQPVKSOMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-26-15-8-14(9-16(11-15)27-2)21(25)24-22-23-20-17-5-3-4-12-6-7-13(19(12)17)10-18(20)28-22/h3-5,8-11H,6-7H2,1-2H3,(H,23,24,25).
What are the key properties of 3,5-dimethoxy-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide?
3,5-dimethoxy-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide has a molecular weight of 390.46 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide is sourced from PubChem (CID 4098299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).