N-methyl-3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)benzamide

C19H21N5O2S — CID 67351566

IUPACN-methyl-3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)benzamide
SMILESCNC(=O)c1cccc(N2CC3CCCN3c3nc(SC)ncc3C2=O)c1
InChIInChI=1S/C19H21N5O2S/c1-20-17(25)12-5-3-6-13(9-12)24-11-14-7-4-8-23(14)16-15(18(24)26)10-21-19(22-16)27-2/h3,5-6,9-10,14H,4,7-8,11H2,1-2H3,(H,20,25)
InChIKeyMPRKWRBFWFPBTL-UHFFFAOYSA-N
MW383.48 g/mol
LogP2.19
Rot. Bonds3

About N-methyl-3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)benzamide

N-methyl-3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)benzamide (PubChem CID 67351566) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is N-methyl-3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)benzamide.

Molecular Properties

Compound NameN-methyl-3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)benzamide
PubChem CID67351566
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC NameN-methyl-3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)benzamide
SMILESCNC(=O)c1cccc(N2CC3CCCN3c3nc(SC)ncc3C2=O)c1
InChIInChI=1S/C19H21N5O2S/c1-20-17(25)12-5-3-6-13(9-12)24-11-14-7-4-8-23(14)16-15(18(24)26)10-21-19(22-16)27-2/h3,5-6,9-10,14H,4,7-8,11H2,1-2H3,(H,20,25)
InChIKeyMPRKWRBFWFPBTL-UHFFFAOYSA-N
XLogP2.19
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)benzamide?
The IUPAC name of N-methyl-3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)benzamide (CID 67351566) is N-methyl-3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)benzamide.
What is the SMILES notation for N-methyl-3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)benzamide?
The canonical SMILES for N-methyl-3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)benzamide is CNC(=O)c1cccc(N2CC3CCCN3c3nc(SC)ncc3C2=O)c1.
What is the InChIKey of N-methyl-3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)benzamide?
The InChIKey is MPRKWRBFWFPBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-20-17(25)12-5-3-6-13(9-12)24-11-14-7-4-8-23(14)16-15(18(24)26)10-21-19(22-16)27-2/h3,5-6,9-10,14H,4,7-8,11H2,1-2H3,(H,20,25).
What are the key properties of N-methyl-3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)benzamide?
N-methyl-3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)benzamide has a molecular weight of 383.48 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)benzamide is sourced from PubChem (CID 67351566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).