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

C16H12ClN3OS2 — CID 40656205

IUPACN-[(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
SMILESCN(Cc1ccccc1Cl)C(=O)c1cc2c(nc3sccn32)s1
InChIInChI=1S/C16H12ClN3OS2/c1-19(9-10-4-2-3-5-11(10)17)15(21)13-8-12-14(23-13)18-16-20(12)6-7-22-16/h2-8H,9H2,1H3
InChIKeyAMWKYQMHHHCVFM-UHFFFAOYSA-N
MW361.88 g/mol
LogP4.54
Rot. Bonds3

About 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

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 (PubChem CID 40656205) has the molecular formula C16H12ClN3OS2 and a molecular weight of 361.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID40656205
Molecular FormulaC16H12ClN3OS2
Molecular Weight361.88 g/mol
Exact Mass361.01
IUPAC NameN-[(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
SMILESCN(Cc1ccccc1Cl)C(=O)c1cc2c(nc3sccn32)s1
InChIInChI=1S/C16H12ClN3OS2/c1-19(9-10-4-2-3-5-11(10)17)15(21)13-8-12-14(23-13)18-16-20(12)6-7-22-16/h2-8H,9H2,1H3
InChIKeyAMWKYQMHHHCVFM-UHFFFAOYSA-N
XLogP4.54
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.88
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate
CID 7063408
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
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(2-chlorophenyl)methyl]-N-methylprop-2-enamide
CID 78768505
N-(2-hydroxyethyl)-N-propyl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 60656085
N-ethyl-N-[(3-nitrophenyl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 38603492
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl)methanone
CID 30582347
N-(2-hydroxyethyl)-N-(2-methoxyethyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 115902196
N-(3-hydroxypropyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 43390165
N-(2-ethylbutyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 115612875
N-(2-methoxyethyl)-N-(2-methylpropyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 32954662
N-[(2-chlorophenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 112790260
butyl 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate
CID 112727930

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(Cc1ccccc1Cl)C(=O)c1cc2c(nc3sccn32)s1.
What is the InChIKey of 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?
The InChIKey is AMWKYQMHHHCVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3OS2/c1-19(9-10-4-2-3-5-11(10)17)15(21)13-8-12-14(23-13)18-16-20(12)6-7-22-16/h2-8H,9H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 361.88 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 40656205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).