N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(methylsulfanylamino)pyridine-2-carboxamide

C19H22ClFN4O2S — CID 87279098

IUPACN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(methylsulfanylamino)pyridine-2-carboxamide
SMILESCSNc1cccnc1C(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H22ClFN4O2S/c1-28-25-16-3-2-6-23-17(16)19(26)24-11-13-10-22-7-8-27-18(13)12-4-5-14(20)15(21)9-12/h2-6,9,13,18,22,25H,7-8,10-11H2,1H3,(H,24,26)/t13-,18-/m0/s1
InChIKeyOFADFPDTDZMGBN-UGSOOPFHSA-N
MW424.93 g/mol
LogP3.27
Rot. Bonds6

About N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(methylsulfanylamino)pyridine-2-carboxamide

N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(methylsulfanylamino)pyridine-2-carboxamide (PubChem CID 87279098) has the molecular formula C19H22ClFN4O2S and a molecular weight of 424.93 g/mol. Its IUPAC name is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(methylsulfanylamino)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(methylsulfanylamino)pyridine-2-carboxamide
PubChem CID87279098
Molecular FormulaC19H22ClFN4O2S
Molecular Weight424.93 g/mol
Exact Mass424.11
IUPAC NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(methylsulfanylamino)pyridine-2-carboxamide
SMILESCSNc1cccnc1C(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H22ClFN4O2S/c1-28-25-16-3-2-6-23-17(16)19(26)24-11-13-10-22-7-8-27-18(13)12-4-5-14(20)15(21)9-12/h2-6,9,13,18,22,25H,7-8,10-11H2,1H3,(H,24,26)/t13-,18-/m0/s1
InChIKeyOFADFPDTDZMGBN-UGSOOPFHSA-N
XLogP3.27
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(methylsulfanylamino)pyridine-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-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 77244378
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-pyridin-2-ylacetamide;hydrochloride
CID 66976362
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(methanesulfonamido)benzamide;hydrochloride
CID 66975314
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-[(3-chloro-2-pyridinyl)oxy]acetamide;hydrochloride
CID 66976041
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrimidin-2-amine;hydrochloride
CID 66976897
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]oxolane-2-carboxamide;hydrochloride
CID 66976489
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(2-methoxyethoxy)acetamide;hydrochloride
CID 66976544
methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate
CID 67123358
N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfanylacetamide;hydrochloride
CID 66975489
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)benzamide;hydrochloride
CID 141397462
N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-4-ethoxy-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide
CID 137103928
1-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-ethylurea;hydrochloride
CID 66976464

Frequently Asked Questions

What is the IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(methylsulfanylamino)pyridine-2-carboxamide?
The IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(methylsulfanylamino)pyridine-2-carboxamide (CID 87279098) is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(methylsulfanylamino)pyridine-2-carboxamide.
What is the SMILES notation for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(methylsulfanylamino)pyridine-2-carboxamide?
The canonical SMILES for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(methylsulfanylamino)pyridine-2-carboxamide is CSNc1cccnc1C(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(methylsulfanylamino)pyridine-2-carboxamide?
The InChIKey is OFADFPDTDZMGBN-UGSOOPFHSA-N. The full InChI is InChI=1S/C19H22ClFN4O2S/c1-28-25-16-3-2-6-23-17(16)19(26)24-11-13-10-22-7-8-27-18(13)12-4-5-14(20)15(21)9-12/h2-6,9,13,18,22,25H,7-8,10-11H2,1H3,(H,24,26)/t13-,18-/m0/s1.
What are the key properties of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(methylsulfanylamino)pyridine-2-carboxamide?
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(methylsulfanylamino)pyridine-2-carboxamide has a molecular weight of 424.93 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(methylsulfanylamino)pyridine-2-carboxamide is sourced from PubChem (CID 87279098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).