N-[3-[(2S)-3-amino-2,5-dimethyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide

C19H20F2N4OS — CID 123976579

IUPACN-[3-[(2S)-3-amino-2,5-dimethyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@@H]1SCCC(C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N=C1N
InChIInChI=1S/C19H20F2N4OS/c1-11-17(22)25-19(2,7-8-27-11)14-9-13(4-5-15(14)21)24-18(26)16-6-3-12(20)10-23-16/h3-6,9-11H,7-8H2,1-2H3,(H2,22,25)(H,24,26)/t11-,19?/m0/s1
InChIKeySBYJDKLBHKDXHY-IFGYVTRGSA-N
MW390.46 g/mol
LogP3.71
Rot. Bonds3

About N-[3-[(2S)-3-amino-2,5-dimethyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide

N-[3-[(2S)-3-amino-2,5-dimethyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 123976579) has the molecular formula C19H20F2N4OS and a molecular weight of 390.46 g/mol. Its IUPAC name is N-[3-[(2S)-3-amino-2,5-dimethyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(2S)-3-amino-2,5-dimethyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
PubChem CID123976579
Molecular FormulaC19H20F2N4OS
Molecular Weight390.46 g/mol
Exact Mass390.13
IUPAC NameN-[3-[(2S)-3-amino-2,5-dimethyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@@H]1SCCC(C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N=C1N
InChIInChI=1S/C19H20F2N4OS/c1-11-17(22)25-19(2,7-8-27-11)14-9-13(4-5-15(14)21)24-18(26)16-6-3-12(20)10-23-16/h3-6,9-11H,7-8H2,1-2H3,(H2,22,25)(H,24,26)/t11-,19?/m0/s1
InChIKeySBYJDKLBHKDXHY-IFGYVTRGSA-N
XLogP3.71
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[(2S)-3-amino-2,5-dimethyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 77143112
N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 54579581
N-[3-[(2S,5S)-6-amino-2,5-dimethyl-4,5-dihydro-3H-pyridin-2-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 137397316
2-[3-[(5S)-3-amino-2,5-dimethyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 153119064
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 59374722
N-[3-[(3R)-5-amino-1,1-dihydroxy-3,9-dimethyl-1λ4-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 118661958
N-[3-[(6R)-8-amino-6-methyl-5H-imidazo[1,2-a]pyrazin-6-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 123998272
N-[3-(5-amino-3,6-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 123782506
N-[3-[(5R,6S)-3-amino-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 126572930
N-[3-[4-amino-2-(difluoromethyl)-6-methyl-7H-pyrazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 121353289
N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 86762161
N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 72548199

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-3-amino-2,5-dimethyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[3-[(2S)-3-amino-2,5-dimethyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide (CID 123976579) is N-[3-[(2S)-3-amino-2,5-dimethyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(2S)-3-amino-2,5-dimethyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(2S)-3-amino-2,5-dimethyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide is C[C@@H]1SCCC(C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N=C1N.
What is the InChIKey of N-[3-[(2S)-3-amino-2,5-dimethyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is SBYJDKLBHKDXHY-IFGYVTRGSA-N. The full InChI is InChI=1S/C19H20F2N4OS/c1-11-17(22)25-19(2,7-8-27-11)14-9-13(4-5-15(14)21)24-18(26)16-6-3-12(20)10-23-16/h3-6,9-11H,7-8H2,1-2H3,(H2,22,25)(H,24,26)/t11-,19?/m0/s1.
What are the key properties of N-[3-[(2S)-3-amino-2,5-dimethyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
N-[3-[(2S)-3-amino-2,5-dimethyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 390.46 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-3-amino-2,5-dimethyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 123976579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).