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

C17H14N4O2S2 — CID 55660763

IUPACN-[2-methyl-3-(methylcarbamoyl)phenyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESCNC(=O)c1cccc(NC(=O)c2cc3c(nc4sccn43)s2)c1C
InChIInChI=1S/C17H14N4O2S2/c1-9-10(14(22)18-2)4-3-5-11(9)19-15(23)13-8-12-16(25-13)20-17-21(12)6-7-24-17/h3-8H,1-2H3,(H,18,22)(H,19,23)
InChIKeyRQGMCDXKCJNUIO-UHFFFAOYSA-N
MW370.46 g/mol
LogP3.53
Rot. Bonds3

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

N-[2-methyl-3-(methylcarbamoyl)phenyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (PubChem CID 55660763) has the molecular formula C17H14N4O2S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is N-[2-methyl-3-(methylcarbamoyl)phenyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-3-(methylcarbamoyl)phenyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
PubChem CID55660763
Molecular FormulaC17H14N4O2S2
Molecular Weight370.46 g/mol
Exact Mass370.06
IUPAC NameN-[2-methyl-3-(methylcarbamoyl)phenyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESCNC(=O)c1cccc(NC(=O)c2cc3c(nc4sccn43)s2)c1C
InChIInChI=1S/C17H14N4O2S2/c1-9-10(14(22)18-2)4-3-5-11(9)19-15(23)13-8-12-16(25-13)20-17-21(12)6-7-24-17/h3-8H,1-2H3,(H,18,22)(H,19,23)
InChIKeyRQGMCDXKCJNUIO-UHFFFAOYSA-N
XLogP3.53
TPSA75.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methylsulfanylphenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 35826986
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-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 37201848
N-(pyridin-4-ylmethyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 17408123
N-(1H-imidazol-2-yl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 55027574
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-butan-2-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 43019601
5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate
CID 7063408
N-[2-oxo-2-(propylamino)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 35353678
N-[2-(3-fluorophenyl)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 31593515
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-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 55437872

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-(methylcarbamoyl)phenyl]-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-[2-methyl-3-(methylcarbamoyl)phenyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (CID 55660763) is N-[2-methyl-3-(methylcarbamoyl)phenyl]-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-[2-methyl-3-(methylcarbamoyl)phenyl]-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-[2-methyl-3-(methylcarbamoyl)phenyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide is CNC(=O)c1cccc(NC(=O)c2cc3c(nc4sccn43)s2)c1C.
What is the InChIKey of N-[2-methyl-3-(methylcarbamoyl)phenyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The InChIKey is RQGMCDXKCJNUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S2/c1-9-10(14(22)18-2)4-3-5-11(9)19-15(23)13-8-12-16(25-13)20-17-21(12)6-7-24-17/h3-8H,1-2H3,(H,18,22)(H,19,23).
What are the key properties of N-[2-methyl-3-(methylcarbamoyl)phenyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
N-[2-methyl-3-(methylcarbamoyl)phenyl]-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 370.46 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-(methylcarbamoyl)phenyl]-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 55660763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).