N-[[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]thiadiazole-4-carboxamide

C20H18N8OS — CID 45268050

IUPACN-[[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]thiadiazole-4-carboxamide
SMILESCNc1nc2[nH]c(-c3cccc(CNC(=O)c4csnn4)c3)cc2c2c1ncn2C
InChIInChI=1S/C20H18N8OS/c1-21-19-16-17(28(2)10-23-16)13-7-14(24-18(13)25-19)12-5-3-4-11(6-12)8-22-20(29)15-9-30-27-26-15/h3-7,9-10H,8H2,1-2H3,(H,22,29)(H2,21,24,25)
InChIKeyMFIHEMURNUGWKL-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.94
Rot. Bonds5

About N-[[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]thiadiazole-4-carboxamide

N-[[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]thiadiazole-4-carboxamide (PubChem CID 45268050) has the molecular formula C20H18N8OS and a molecular weight of 418.49 g/mol. Its IUPAC name is N-[[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]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[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]thiadiazole-4-carboxamide
PubChem CID45268050
Molecular FormulaC20H18N8OS
Molecular Weight418.49 g/mol
Exact Mass418.13
IUPAC NameN-[[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]thiadiazole-4-carboxamide
SMILESCNc1nc2[nH]c(-c3cccc(CNC(=O)c4csnn4)c3)cc2c2c1ncn2C
InChIInChI=1S/C20H18N8OS/c1-21-19-16-17(28(2)10-23-16)13-7-14(24-18(13)25-19)12-5-3-4-11(6-12)8-22-20(29)15-9-30-27-26-15/h3-7,9-10H,8H2,1-2H3,(H,22,29)(H2,21,24,25)
InChIKeyMFIHEMURNUGWKL-UHFFFAOYSA-N
XLogP2.94
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[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]thiadiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[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]thiadiazole-4-carboxamide?
The IUPAC name of N-[[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]thiadiazole-4-carboxamide (CID 45268050) is N-[[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]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[[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]thiadiazole-4-carboxamide?
The canonical SMILES for N-[[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]thiadiazole-4-carboxamide is CNc1nc2[nH]c(-c3cccc(CNC(=O)c4csnn4)c3)cc2c2c1ncn2C.
What is the InChIKey of N-[[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]thiadiazole-4-carboxamide?
The InChIKey is MFIHEMURNUGWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8OS/c1-21-19-16-17(28(2)10-23-16)13-7-14(24-18(13)25-19)12-5-3-4-11(6-12)8-22-20(29)15-9-30-27-26-15/h3-7,9-10H,8H2,1-2H3,(H,22,29)(H2,21,24,25).
What are the key properties of N-[[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]thiadiazole-4-carboxamide?
N-[[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]thiadiazole-4-carboxamide has a molecular weight of 418.49 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[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]thiadiazole-4-carboxamide is sourced from PubChem (CID 45268050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).