1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3-oxocyclobutane-1-carboxamide

C17H20F2N2O4S — CID 118232604

IUPAC1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3-oxocyclobutane-1-carboxamide
SMILESC[C@H]1CCCS(=O)(=O)N1Cc1cc(F)c(C2(C(N)=O)CC(=O)C2)cc1F
InChIInChI=1S/C17H20F2N2O4S/c1-10-3-2-4-26(24,25)21(10)9-11-5-15(19)13(6-14(11)18)17(16(20)23)7-12(22)8-17/h5-6,10H,2-4,7-9H2,1H3,(H2,20,23)/t10-/m0/s1
InChIKeySPUHPNHPCPBDOV-JTQLQIEISA-N
MW386.42 g/mol
LogP1.36
Rot. Bonds4

About 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3-oxocyclobutane-1-carboxamide

1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3-oxocyclobutane-1-carboxamide (PubChem CID 118232604) has the molecular formula C17H20F2N2O4S and a molecular weight of 386.42 g/mol. Its IUPAC name is 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3-oxocyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3-oxocyclobutane-1-carboxamide
PubChem CID118232604
Molecular FormulaC17H20F2N2O4S
Molecular Weight386.42 g/mol
Exact Mass386.11
IUPAC Name1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3-oxocyclobutane-1-carboxamide
SMILESC[C@H]1CCCS(=O)(=O)N1Cc1cc(F)c(C2(C(N)=O)CC(=O)C2)cc1F
InChIInChI=1S/C17H20F2N2O4S/c1-10-3-2-4-26(24,25)21(10)9-11-5-15(19)13(6-14(11)18)17(16(20)23)7-12(22)8-17/h5-6,10H,2-4,7-9H2,1H3,(H2,20,23)/t10-/m0/s1
InChIKeySPUHPNHPCPBDOV-JTQLQIEISA-N
XLogP1.36
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3-oxocyclobutane-1-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

US9751873, Example 115
CID 118223101
1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-one
CID 118230676
1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide
CID 118232605
1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-difluorocyclobutane-1-carboxamide
CID 118232606
1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide
CID 118232680
1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-dihydroxycyclobutane-1-carboxamide
CID 118232689
N-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide
CID 118232718
3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]propanamide
CID 118232769
2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-methylpropanehydrazide
CID 121432460
4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-hydroxy-3-oxopentanamide
CID 121432557
1-Acetyl-4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]piperidine-4-carboxamide
CID 123851900
2-[2,5-Difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]acetamide
CID 123888464

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3-oxocyclobutane-1-carboxamide?
The IUPAC name of 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3-oxocyclobutane-1-carboxamide (CID 118232604) is 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3-oxocyclobutane-1-carboxamide.
What is the SMILES notation for 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3-oxocyclobutane-1-carboxamide?
The canonical SMILES for 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3-oxocyclobutane-1-carboxamide is C[C@H]1CCCS(=O)(=O)N1Cc1cc(F)c(C2(C(N)=O)CC(=O)C2)cc1F.
What is the InChIKey of 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3-oxocyclobutane-1-carboxamide?
The InChIKey is SPUHPNHPCPBDOV-JTQLQIEISA-N. The full InChI is InChI=1S/C17H20F2N2O4S/c1-10-3-2-4-26(24,25)21(10)9-11-5-15(19)13(6-14(11)18)17(16(20)23)7-12(22)8-17/h5-6,10H,2-4,7-9H2,1H3,(H2,20,23)/t10-/m0/s1.
What are the key properties of 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3-oxocyclobutane-1-carboxamide?
1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3-oxocyclobutane-1-carboxamide has a molecular weight of 386.42 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3-oxocyclobutane-1-carboxamide is sourced from PubChem (CID 118232604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).