N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide

C21H19FN2O2S — CID 95163784

IUPACN-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide
SMILESCc1nc(-c2cccs2)ccc1C(=O)N[C@H]1CCCOc2ccc(F)cc21
InChIInChI=1S/C21H19FN2O2S/c1-13-15(7-8-18(23-13)20-5-3-11-27-20)21(25)24-17-4-2-10-26-19-9-6-14(22)12-16(17)19/h3,5-9,11-12,17H,2,4,10H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeyPDUVZHZGKILMJZ-KRWDZBQOSA-N
MW382.46 g/mol
LogP4.90
Rot. Bonds3

About N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide

N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide (PubChem CID 95163784) has the molecular formula C21H19FN2O2S and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide
PubChem CID95163784
Molecular FormulaC21H19FN2O2S
Molecular Weight382.46 g/mol
Exact Mass382.12
IUPAC NameN-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide
SMILESCc1nc(-c2cccs2)ccc1C(=O)N[C@H]1CCCOc2ccc(F)cc21
InChIInChI=1S/C21H19FN2O2S/c1-13-15(7-8-18(23-13)20-5-3-11-27-20)21(25)24-17-4-2-10-26-19-9-6-14(22)12-16(17)19/h3,5-9,11-12,17H,2,4,10H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeyPDUVZHZGKILMJZ-KRWDZBQOSA-N
XLogP4.90
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide with MolForge

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Related Compounds

N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide
CID 71937648
N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 95976843
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide
CID 99785553
1-(4-fluorophenyl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 94486410
N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2H-triazole-4-carboxamide
CID 94197661
N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide
CID 155945827
N-(1,3-benzodioxol-5-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide
CID 39427750
(E)-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)but-2-enamide
CID 110477991
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 9193152
2-(cyclopropylmethyl)-N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 119046192
N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 75405558
N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-(methylamino)-5-nitrobenzamide
CID 94538703

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide?
The IUPAC name of N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide (CID 95163784) is N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide?
The canonical SMILES for N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide is Cc1nc(-c2cccs2)ccc1C(=O)N[C@H]1CCCOc2ccc(F)cc21.
What is the InChIKey of N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide?
The InChIKey is PDUVZHZGKILMJZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19FN2O2S/c1-13-15(7-8-18(23-13)20-5-3-11-27-20)21(25)24-17-4-2-10-26-19-9-6-14(22)12-16(17)19/h3,5-9,11-12,17H,2,4,10H2,1H3,(H,24,25)/t17-/m0/s1.
What are the key properties of N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide?
N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 95163784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).