4-[7-[(6-methoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-yl]-2-methyl-1,3-thiazole

C21H19F3N4OS — CID 162545177

IUPAC4-[7-[(6-methoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-yl]-2-methyl-1,3-thiazole
SMILESCOc1ccc(CC2CCc3ncc(C(F)(F)F)cc3N=C2c2csc(C)n2)cn1
InChIInChI=1S/C21H19F3N4OS/c1-12-27-18(11-30-12)20-14(7-13-3-6-19(29-2)26-9-13)4-5-16-17(28-20)8-15(10-25-16)21(22,23)24/h3,6,8-11,14H,4-5,7H2,1-2H3
InChIKeyMHJQFHVNJLKNET-UHFFFAOYSA-N
MW432.47 g/mol
LogP5.19
Rot. Bonds4

About 4-[7-[(6-methoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-yl]-2-methyl-1,3-thiazole

4-[7-[(6-methoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-yl]-2-methyl-1,3-thiazole (PubChem CID 162545177) has the molecular formula C21H19F3N4OS and a molecular weight of 432.47 g/mol. Its IUPAC name is 4-[7-[(6-methoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-yl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[7-[(6-methoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-yl]-2-methyl-1,3-thiazole
PubChem CID162545177
Molecular FormulaC21H19F3N4OS
Molecular Weight432.47 g/mol
Exact Mass432.12
IUPAC Name4-[7-[(6-methoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-yl]-2-methyl-1,3-thiazole
SMILESCOc1ccc(CC2CCc3ncc(C(F)(F)F)cc3N=C2c2csc(C)n2)cn1
InChIInChI=1S/C21H19F3N4OS/c1-12-27-18(11-30-12)20-14(7-13-3-6-19(29-2)26-9-13)4-5-16-17(28-20)8-15(10-25-16)21(22,23)24/h3,6,8-11,14H,4-5,7H2,1-2H3
InChIKeyMHJQFHVNJLKNET-UHFFFAOYSA-N
XLogP5.19
TPSA60.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[7-[(6-methoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-yl]-2-methyl-1,3-thiazole 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 4-[7-[(6-methoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-yl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[7-[(6-methoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-yl]-2-methyl-1,3-thiazole (CID 162545177) is 4-[7-[(6-methoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-yl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[7-[(6-methoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-yl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[7-[(6-methoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-yl]-2-methyl-1,3-thiazole is COc1ccc(CC2CCc3ncc(C(F)(F)F)cc3N=C2c2csc(C)n2)cn1.
What is the InChIKey of 4-[7-[(6-methoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-yl]-2-methyl-1,3-thiazole?
The InChIKey is MHJQFHVNJLKNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4OS/c1-12-27-18(11-30-12)20-14(7-13-3-6-19(29-2)26-9-13)4-5-16-17(28-20)8-15(10-25-16)21(22,23)24/h3,6,8-11,14H,4-5,7H2,1-2H3.
What are the key properties of 4-[7-[(6-methoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-yl]-2-methyl-1,3-thiazole?
4-[7-[(6-methoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-yl]-2-methyl-1,3-thiazole has a molecular weight of 432.47 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(6-methoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)-8,9-dihydro-7H-pyrido[3,2-b]azepin-6-yl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 162545177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).