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

C16H13N3O2S2 — CID 32736162

IUPACN-[(2-methoxyphenyl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc2c(nc3sccn32)s1
InChIInChI=1S/C16H13N3O2S2/c1-21-12-5-3-2-4-10(12)9-17-14(20)13-8-11-15(23-13)18-16-19(11)6-7-22-16/h2-8H,9H2,1H3,(H,17,20)
InChIKeyNCLKBQVIWBGOMD-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.55
Rot. Bonds4

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

N-[(2-methoxyphenyl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (PubChem CID 32736162) has the molecular formula C16H13N3O2S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
PubChem CID32736162
Molecular FormulaC16H13N3O2S2
Molecular Weight343.43 g/mol
Exact Mass343.04
IUPAC NameN-[(2-methoxyphenyl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc2c(nc3sccn32)s1
InChIInChI=1S/C16H13N3O2S2/c1-21-12-5-3-2-4-10(12)9-17-14(20)13-8-11-15(23-13)18-16-19(11)6-7-22-16/h2-8H,9H2,1H3,(H,17,20)
InChIKeyNCLKBQVIWBGOMD-UHFFFAOYSA-N
XLogP3.55
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[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
N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 755236
N-[(2-chlorophenyl)methyl]-N-methyl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 40656205
6-methoxy-N-[(2-methoxyphenyl)methyl]thieno[2,3-b]quinoline-2-carboxamide
CID 22434613
2-(diethylamino)-N-[(2-methoxyphenyl)methyl]thieno[2,3-d][1,3]thiazole-5-carboxamide
CID 55864501
5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate
CID 7063408
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-[(2-methoxyphenyl)methyl]-1-oxoisothiochromene-3-carboxamide
CID 17015294
4-amino-N-[(2-methoxyphenyl)methyl]-5-methylthiophene-2-carboxamide
CID 61091924
5-indol-1-yl-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 20940671
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

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (CID 32736162) is N-[(2-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide is COc1ccccc1CNC(=O)c1cc2c(nc3sccn32)s1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The InChIKey is NCLKBQVIWBGOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S2/c1-21-12-5-3-2-4-10(12)9-17-14(20)13-8-11-15(23-13)18-16-19(11)6-7-22-16/h2-8H,9H2,1H3,(H,17,20).
What are the key properties of N-[(2-methoxyphenyl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
N-[(2-methoxyphenyl)methyl]-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 343.43 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-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 32736162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).