N-[1-(2,4-dimethoxyphenyl)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide

C18H17N3O3S2 — CID 134053751

IUPACN-[1-(2,4-dimethoxyphenyl)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESCOc1ccc(C(C)NC(=O)c2cc3c(nc4sccn43)s2)c(OC)c1
InChIInChI=1S/C18H17N3O3S2/c1-10(12-5-4-11(23-2)8-14(12)24-3)19-16(22)15-9-13-17(26-15)20-18-21(13)6-7-25-18/h4-10H,1-3H3,(H,19,22)
InChIKeyHXQHGXDHVBSIEL-UHFFFAOYSA-N
MW387.49 g/mol
LogP4.12
Rot. Bonds5

About N-[1-(2,4-dimethoxyphenyl)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide

N-[1-(2,4-dimethoxyphenyl)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (PubChem CID 134053751) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is N-[1-(2,4-dimethoxyphenyl)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2,4-dimethoxyphenyl)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
PubChem CID134053751
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC NameN-[1-(2,4-dimethoxyphenyl)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESCOc1ccc(C(C)NC(=O)c2cc3c(nc4sccn43)s2)c(OC)c1
InChIInChI=1S/C18H17N3O3S2/c1-10(12-5-4-11(23-2)8-14(12)24-3)19-16(22)15-9-13-17(26-15)20-18-21(13)6-7-25-18/h4-10H,1-3H3,(H,19,22)
InChIKeyHXQHGXDHVBSIEL-UHFFFAOYSA-N
XLogP4.12
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-(2,4-dimethoxyphenyl)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide with MolForge

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Related Compounds

N-(4-methoxyphenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 32728329
N-[(2R)-1-hydroxypropan-2-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 79031728
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide
CID 134053660
N-[(2-methoxyphenyl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 32736162
N-(4-hydroxy-2-methylbutyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 66106883
N-(1-phenylbutyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 46533696
N-[1-(2,4-dimethoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 60968183
N-[1-(2,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 63047661
5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate
CID 7063408
methyl 4-[[(1R)-1-(2,4-dimethoxyphenyl)ethyl]carbamoyl]benzoate
CID 94045094
N-[1-(2,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 4163313
6-chloro-N-[1-(2,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
CID 134053626

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethoxyphenyl)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The IUPAC name of N-[1-(2,4-dimethoxyphenyl)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (CID 134053751) is N-[1-(2,4-dimethoxyphenyl)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide.
What is the SMILES notation for N-[1-(2,4-dimethoxyphenyl)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The canonical SMILES for N-[1-(2,4-dimethoxyphenyl)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide is COc1ccc(C(C)NC(=O)c2cc3c(nc4sccn43)s2)c(OC)c1.
What is the InChIKey of N-[1-(2,4-dimethoxyphenyl)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The InChIKey is HXQHGXDHVBSIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c1-10(12-5-4-11(23-2)8-14(12)24-3)19-16(22)15-9-13-17(26-15)20-18-21(13)6-7-25-18/h4-10H,1-3H3,(H,19,22).
What are the key properties of N-[1-(2,4-dimethoxyphenyl)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
N-[1-(2,4-dimethoxyphenyl)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide has a molecular weight of 387.49 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethoxyphenyl)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide is sourced from PubChem (CID 134053751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).