[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl-(5-methyl-1,3,4-thiadiazol-2-yl)carbamic acid

C21H20N8O2S — CID 68690305

IUPAC[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl-(5-methyl-1,3,4-thiadiazol-2-yl)carbamic acid
SMILESCNc1nc2[nH]c(-c3cccc(CN(C(=O)O)c4nnc(C)s4)c3)cc2c2c1ncn2C
InChIInChI=1S/C21H20N8O2S/c1-11-26-27-20(32-11)29(21(30)31)9-12-5-4-6-13(7-12)15-8-14-17-16(23-10-28(17)3)19(22-2)25-18(14)24-15/h4-8,10H,9H2,1-3H3,(H,30,31)(H2,22,24,25)
InChIKeyKDXNOIQPNBKGAO-UHFFFAOYSA-N
MW448.51 g/mol
LogP4.00
Rot. Bonds5

About [3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl-(5-methyl-1,3,4-thiadiazol-2-yl)carbamic acid

[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl-(5-methyl-1,3,4-thiadiazol-2-yl)carbamic acid (PubChem CID 68690305) has the molecular formula C21H20N8O2S and a molecular weight of 448.51 g/mol. Its IUPAC name is [3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl-(5-methyl-1,3,4-thiadiazol-2-yl)carbamic acid.

Molecular Properties

Compound Name[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl-(5-methyl-1,3,4-thiadiazol-2-yl)carbamic acid
PubChem CID68690305
Molecular FormulaC21H20N8O2S
Molecular Weight448.51 g/mol
Exact Mass448.14
IUPAC Name[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl-(5-methyl-1,3,4-thiadiazol-2-yl)carbamic acid
SMILESCNc1nc2[nH]c(-c3cccc(CN(C(=O)O)c4nnc(C)s4)c3)cc2c2c1ncn2C
InChIInChI=1S/C21H20N8O2S/c1-11-26-27-20(32-11)29(21(30)31)9-12-5-4-6-13(7-12)15-8-14-17-16(23-10-28(17)3)19(22-2)25-18(14)24-15/h4-8,10H,9H2,1-3H3,(H,30,31)(H2,22,24,25)
InChIKeyKDXNOIQPNBKGAO-UHFFFAOYSA-N
XLogP4.00
TPSA124.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl-(5-methyl-1,3,4-thiadiazol-2-yl)carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl-(5-methyl-1,3,4-thiadiazol-2-yl)carbamic acid?
The IUPAC name of [3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl-(5-methyl-1,3,4-thiadiazol-2-yl)carbamic acid (CID 68690305) is [3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl-(5-methyl-1,3,4-thiadiazol-2-yl)carbamic acid.
What is the SMILES notation for [3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl-(5-methyl-1,3,4-thiadiazol-2-yl)carbamic acid?
The canonical SMILES for [3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl-(5-methyl-1,3,4-thiadiazol-2-yl)carbamic acid is CNc1nc2[nH]c(-c3cccc(CN(C(=O)O)c4nnc(C)s4)c3)cc2c2c1ncn2C.
What is the InChIKey of [3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl-(5-methyl-1,3,4-thiadiazol-2-yl)carbamic acid?
The InChIKey is KDXNOIQPNBKGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O2S/c1-11-26-27-20(32-11)29(21(30)31)9-12-5-4-6-13(7-12)15-8-14-17-16(23-10-28(17)3)19(22-2)25-18(14)24-15/h4-8,10H,9H2,1-3H3,(H,30,31)(H2,22,24,25).
What are the key properties of [3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl-(5-methyl-1,3,4-thiadiazol-2-yl)carbamic acid?
[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl-(5-methyl-1,3,4-thiadiazol-2-yl)carbamic acid has a molecular weight of 448.51 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl-(5-methyl-1,3,4-thiadiazol-2-yl)carbamic acid is sourced from PubChem (CID 68690305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).