N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide

C21H20FN3O2S — CID 119046187

IUPACN-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide
SMILESCOc1ccc(F)cc1-c1csc(NC(=O)c2ccc3c(c2)CCNCC3)n1
InChIInChI=1S/C21H20FN3O2S/c1-27-19-5-4-16(22)11-17(19)18-12-28-21(24-18)25-20(26)15-3-2-13-6-8-23-9-7-14(13)10-15/h2-5,10-12,23H,6-9H2,1H3,(H,24,25,26)
InChIKeyAKKCWZCOJJUZNH-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.90
Rot. Bonds4

About N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide

N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide (PubChem CID 119046187) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide.

Molecular Properties

Compound NameN-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide
PubChem CID119046187
Molecular FormulaC21H20FN3O2S
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC NameN-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide
SMILESCOc1ccc(F)cc1-c1csc(NC(=O)c2ccc3c(c2)CCNCC3)n1
InChIInChI=1S/C21H20FN3O2S/c1-27-19-5-4-16(22)11-17(19)18-12-28-21(24-18)25-20(26)15-3-2-13-6-8-23-9-7-14(13)10-15/h2-5,10-12,23H,6-9H2,1H3,(H,24,25,26)
InChIKeyAKKCWZCOJJUZNH-UHFFFAOYSA-N
XLogP3.90
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-methylpropanoylamino)benzamide
CID 55722730
3-bromo-5-fluoro-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 55722696
3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 86873572
4-chloro-3-(dimethylsulfamoyl)-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 55777273
N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 78878975
5-chloro-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55722986
N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-5-fluoro-2-methoxybenzamide
CID 31116741
4-bromo-N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
CID 26704499
N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 55722692
4-bromo-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide
CID 55722825
N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 3498985
4-(difluoromethoxy)-3-methoxy-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 2402305

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide?
The IUPAC name of N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide (CID 119046187) is N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide.
What is the SMILES notation for N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide?
The canonical SMILES for N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide is COc1ccc(F)cc1-c1csc(NC(=O)c2ccc3c(c2)CCNCC3)n1.
What is the InChIKey of N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide?
The InChIKey is AKKCWZCOJJUZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2S/c1-27-19-5-4-16(22)11-17(19)18-12-28-21(24-18)25-20(26)15-3-2-13-6-8-23-9-7-14(13)10-15/h2-5,10-12,23H,6-9H2,1H3,(H,24,25,26).
What are the key properties of N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide?
N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide is sourced from PubChem (CID 119046187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).