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

C18H12N4OS3 — CID 37201848

IUPACN-(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
SMILESCc1nc(NC(=O)c2cc3c(nc4sccn43)s2)sc1-c1ccccc1
InChIInChI=1S/C18H12N4OS3/c1-10-14(11-5-3-2-4-6-11)26-17(19-10)20-15(23)13-9-12-16(25-13)21-18-22(12)7-8-24-18/h2-9H,1H3,(H,19,20,23)
InChIKeyJFDTYLJAEUPSNM-UHFFFAOYSA-N
MW396.52 g/mol
LogP5.29
Rot. Bonds3

About 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

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 (PubChem CID 37201848) has the molecular formula C18H12N4OS3 and a molecular weight of 396.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID37201848
Molecular FormulaC18H12N4OS3
Molecular Weight396.52 g/mol
Exact Mass396.02
IUPAC NameN-(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
SMILESCc1nc(NC(=O)c2cc3c(nc4sccn43)s2)sc1-c1ccccc1
InChIInChI=1S/C18H12N4OS3/c1-10-14(11-5-3-2-4-6-11)26-17(19-10)20-15(23)13-9-12-16(25-13)21-18-22(12)7-8-24-18/h2-9H,1H3,(H,19,20,23)
InChIKeyJFDTYLJAEUPSNM-UHFFFAOYSA-N
XLogP5.29
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.52
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(NC(=O)c2cc3c(nc4sccn43)s2)sc1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is JFDTYLJAEUPSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4OS3/c1-10-14(11-5-3-2-4-6-11)26-17(19-10)20-15(23)13-9-12-16(25-13)21-18-22(12)7-8-24-18/h2-9H,1H3,(H,19,20,23).
What are the key properties of 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?
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 has a molecular weight of 396.52 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 37201848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).