N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

C21H20F3N5OS — CID 118124669

IUPACN-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCc1nc(NC(=O)N2CCCNc3ccc(-c4cccc(C(F)(F)F)c4)nc32)sc1C
InChIInChI=1S/C21H20F3N5OS/c1-12-13(2)31-19(26-12)28-20(30)29-10-4-9-25-17-8-7-16(27-18(17)29)14-5-3-6-15(11-14)21(22,23)24/h3,5-8,11,25H,4,9-10H2,1-2H3,(H,26,28,30)
InChIKeyIBZVOLIFLIAPGZ-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.69
Rot. Bonds2

About N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (PubChem CID 118124669) has the molecular formula C21H20F3N5OS and a molecular weight of 447.49 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
PubChem CID118124669
Molecular FormulaC21H20F3N5OS
Molecular Weight447.49 g/mol
Exact Mass447.13
IUPAC NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCc1nc(NC(=O)N2CCCNc3ccc(-c4cccc(C(F)(F)F)c4)nc32)sc1C
InChIInChI=1S/C21H20F3N5OS/c1-12-13(2)31-19(26-12)28-20(30)29-10-4-9-25-17-8-7-16(27-18(17)29)14-5-3-6-15(11-14)21(22,23)24/h3,5-8,11,25H,4,9-10H2,1-2H3,(H,26,28,30)
InChIKeyIBZVOLIFLIAPGZ-UHFFFAOYSA-N
XLogP5.69
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (CID 118124669) is N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is Cc1nc(NC(=O)N2CCCNc3ccc(-c4cccc(C(F)(F)F)c4)nc32)sc1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The InChIKey is IBZVOLIFLIAPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5OS/c1-12-13(2)31-19(26-12)28-20(30)29-10-4-9-25-17-8-7-16(27-18(17)29)14-5-3-6-15(11-14)21(22,23)24/h3,5-8,11,25H,4,9-10H2,1-2H3,(H,26,28,30).
What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide has a molecular weight of 447.49 g/mol, XLogP of 5.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 118124669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).