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

C23H18F3N5OS — CID 118124713

IUPACN-(1,3-benzothiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)N1CCCNc2ccc(-c3cccc(C(F)(F)F)c3)nc21
InChIInChI=1S/C23H18F3N5OS/c24-23(25,26)15-6-3-5-14(13-15)16-9-10-18-20(28-16)31(12-4-11-27-18)22(32)30-21-29-17-7-1-2-8-19(17)33-21/h1-3,5-10,13,27H,4,11-12H2,(H,29,30,32)
InChIKeyRRIIFUWYKQQTRO-UHFFFAOYSA-N
MW469.49 g/mol
LogP6.23
Rot. Bonds2

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

N-(1,3-benzothiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (PubChem CID 118124713) has the molecular formula C23H18F3N5OS and a molecular weight of 469.49 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
PubChem CID118124713
Molecular FormulaC23H18F3N5OS
Molecular Weight469.49 g/mol
Exact Mass469.12
IUPAC NameN-(1,3-benzothiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)N1CCCNc2ccc(-c3cccc(C(F)(F)F)c3)nc21
InChIInChI=1S/C23H18F3N5OS/c24-23(25,26)15-6-3-5-14(13-15)16-9-10-18-20(28-16)31(12-4-11-27-18)22(32)30-21-29-17-7-1-2-8-19(17)33-21/h1-3,5-10,13,27H,4,11-12H2,(H,29,30,32)
InChIKeyRRIIFUWYKQQTRO-UHFFFAOYSA-N
XLogP6.23
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (CID 118124713) is N-(1,3-benzothiazol-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-(1,3-benzothiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is O=C(Nc1nc2ccccc2s1)N1CCCNc2ccc(-c3cccc(C(F)(F)F)c3)nc21.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The InChIKey is RRIIFUWYKQQTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5OS/c24-23(25,26)15-6-3-5-14(13-15)16-9-10-18-20(28-16)31(12-4-11-27-18)22(32)30-21-29-17-7-1-2-8-19(17)33-21/h1-3,5-10,13,27H,4,11-12H2,(H,29,30,32).
What are the key properties of N-(1,3-benzothiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
N-(1,3-benzothiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide has a molecular weight of 469.49 g/mol, XLogP of 6.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 118124713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).