N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C18H17FN2O3S — CID 27708277

IUPACN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESO=C1COc2cc(C(=O)NCCSCc3ccccc3F)ccc2N1
InChIInChI=1S/C18H17FN2O3S/c19-14-4-2-1-3-13(14)11-25-8-7-20-18(23)12-5-6-15-16(9-12)24-10-17(22)21-15/h1-6,9H,7-8,10-11H2,(H,20,23)(H,21,22)
InChIKeyGUVNLBWNCFFYMN-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.82
Rot. Bonds6

About N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 27708277) has the molecular formula C18H17FN2O3S and a molecular weight of 360.41 g/mol. Its IUPAC name is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
PubChem CID27708277
Molecular FormulaC18H17FN2O3S
Molecular Weight360.41 g/mol
Exact Mass360.09
IUPAC NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESO=C1COc2cc(C(=O)NCCSCc3ccccc3F)ccc2N1
InChIInChI=1S/C18H17FN2O3S/c19-14-4-2-1-3-13(14)11-25-8-7-20-18(23)12-5-6-15-16(9-12)24-10-17(22)21-15/h1-6,9H,7-8,10-11H2,(H,20,23)(H,21,22)
InChIKeyGUVNLBWNCFFYMN-UHFFFAOYSA-N
XLogP2.82
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-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-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 37408563
3-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-4H-1,4-benzoxazine-7-carboxamide
CID 51078811
N-[4-(4-fluorophenoxy)butyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 32645005
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 39982310
4-fluoro-N-[2-[2-[(2-fluorophenyl)methylsulfanyl]ethylamino]-2-oxoethyl]benzamide
CID 46653260
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 30248954
3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4H-1,4-benzoxazine-7-carboxamide
CID 30483275
N-(2-ethylbutyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 115612739
N-[(1-hydroxycyclobutyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 115643325
N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110746360
N-[2-[(4-chlorobenzoyl)amino]phenyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 31966312
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
CID 8743437

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 27708277) is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is O=C1COc2cc(C(=O)NCCSCc3ccccc3F)ccc2N1.
What is the InChIKey of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The InChIKey is GUVNLBWNCFFYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3S/c19-14-4-2-1-3-13(14)11-25-8-7-20-18(23)12-5-6-15-16(9-12)24-10-17(22)21-15/h1-6,9H,7-8,10-11H2,(H,20,23)(H,21,22).
What are the key properties of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 360.41 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 27708277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).