N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-carboxamide;1,1-dioxo-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide

C42H45F3N6O9S2 — CID 159839915

IUPACN-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-carboxamide;1,1-dioxo-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
SMILESNCC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccccc2)cc1.O=C(CNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccccc2)cc1
InChIInChI=1S/C22H22F3N3O5S.C20H23N3O4S/c23-22(24,25)20(30)26-14-19(29)17-8-6-16(7-9-17)15-28(18-4-2-1-3-5-18)21(31)27-10-12-34(32,33)13-11-27;21-14-19(24)17-8-6-16(7-9-17)15-23(18-4-2-1-3-5-18)20(25)22-10-12-28(26,27)13-11-22/h1-9H,10-15H2,(H,26,30);1-9H,10-15,21H2
InChIKeyNONWMIVXLBEGLK-UHFFFAOYSA-N
MW898.98 g/mol
LogP4.09
Rot. Bonds11

About N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-carboxamide;1,1-dioxo-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide

N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-carboxamide;1,1-dioxo-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide (PubChem CID 159839915) has the molecular formula C42H45F3N6O9S2 and a molecular weight of 898.98 g/mol. Its IUPAC name is N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-carboxamide;1,1-dioxo-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-carboxamide;1,1-dioxo-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
PubChem CID159839915
Molecular FormulaC42H45F3N6O9S2
Molecular Weight898.98 g/mol
Exact Mass898.26
IUPAC NameN-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-carboxamide;1,1-dioxo-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
SMILESNCC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccccc2)cc1.O=C(CNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccccc2)cc1
InChIInChI=1S/C22H22F3N3O5S.C20H23N3O4S/c23-22(24,25)20(30)26-14-19(29)17-8-6-16(7-9-17)15-28(18-4-2-1-3-5-18)21(31)27-10-12-34(32,33)13-11-27;21-14-19(24)17-8-6-16(7-9-17)15-23(18-4-2-1-3-5-18)20(25)22-10-12-28(26,27)13-11-22/h1-9H,10-15H2,(H,26,30);1-9H,10-15,21H2
InChIKeyNONWMIVXLBEGLK-UHFFFAOYSA-N
XLogP4.09
TPSA204.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500898.98
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-carboxamide;1,1-dioxo-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide with MolForge

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Related Compounds

1-[(S)-2-(4-Benzoyl-piperidin-1-yl)-2-oxo-1-phenylmethanesulfonylmethyl-ethyl]-3-m-tolyl-urea
CID 44334338
1,1-dioxo-N-(4-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
CID 140894301
1,1-dioxo-N-(3-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
CID 140894328
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 140894436
N-[(4-acetylphenyl)methyl]-N-(4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 147066763
N-[(4-acetyl-2-fluorophenyl)methyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 148042548
N-[[4-[(3,3-difluoro-2-oxopropyl)carbamoyl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 154998976
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(2,4-difluorophenyl)morpholine-4-carboxamide;N-(2,4-difluorophenyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide
CID 157061665
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-fluorophenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
CID 157195734
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2,4-difluorophenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide
CID 157283520
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide;2,2-difluoro-N-[2-[3-fluoro-4-[[N-methylsulfonyl-3-(trifluoromethyl)anilino]methyl]phenyl]-2-oxoethyl]acetamide
CID 157413001
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(4-methylphenyl)morpholine-4-carboxamide;N-(4-methylphenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide
CID 157755452

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-carboxamide;1,1-dioxo-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?
The IUPAC name of N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-carboxamide;1,1-dioxo-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide (CID 159839915) is N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-carboxamide;1,1-dioxo-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-carboxamide;1,1-dioxo-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?
The canonical SMILES for N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-carboxamide;1,1-dioxo-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide is NCC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccccc2)cc1.O=C(CNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccccc2)cc1.
What is the InChIKey of N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-carboxamide;1,1-dioxo-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?
The InChIKey is NONWMIVXLBEGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O5S.C20H23N3O4S/c23-22(24,25)20(30)26-14-19(29)17-8-6-16(7-9-17)15-28(18-4-2-1-3-5-18)21(31)27-10-12-34(32,33)13-11-27;21-14-19(24)17-8-6-16(7-9-17)15-23(18-4-2-1-3-5-18)20(25)22-10-12-28(26,27)13-11-22/h1-9H,10-15H2,(H,26,30);1-9H,10-15,21H2.
What are the key properties of N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-carboxamide;1,1-dioxo-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?
N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-carboxamide;1,1-dioxo-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide has a molecular weight of 898.98 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-carboxamide;1,1-dioxo-N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 159839915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).