1,1-dioxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,4-thiazinane-4-carboxamide

C19H18F3N3O4S — CID 56583962

IUPAC1,1-dioxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,4-thiazinane-4-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C19H18F3N3O4S/c20-19(21,22)14-4-2-6-16(12-14)23-17(26)13-3-1-5-15(11-13)24-18(27)25-7-9-30(28,29)10-8-25/h1-6,11-12H,7-10H2,(H,23,26)(H,24,27)
InChIKeyJKEKSFKLRKRXRP-UHFFFAOYSA-N
MW441.43 g/mol
LogP3.22
Rot. Bonds3

About 1,1-dioxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,4-thiazinane-4-carboxamide

1,1-dioxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,4-thiazinane-4-carboxamide (PubChem CID 56583962) has the molecular formula C19H18F3N3O4S and a molecular weight of 441.43 g/mol. Its IUPAC name is 1,1-dioxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,4-thiazinane-4-carboxamide
PubChem CID56583962
Molecular FormulaC19H18F3N3O4S
Molecular Weight441.43 g/mol
Exact Mass441.10
IUPAC Name1,1-dioxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,4-thiazinane-4-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C19H18F3N3O4S/c20-19(21,22)14-4-2-6-16(12-14)23-17(26)13-3-1-5-15(11-13)24-18(27)25-7-9-30(28,29)10-8-25/h1-6,11-12H,7-10H2,(H,23,26)(H,24,27)
InChIKeyJKEKSFKLRKRXRP-UHFFFAOYSA-N
XLogP3.22
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 22614394
3-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzene-1,3-dicarboxamide
CID 46577065
4-hydroxy-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 4251973
3-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 40895078
2,6-difluoro-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 26289494
3-[(4-bromobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54791205
methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 3820124
3-[(4-acetamidobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46513546
4-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 109049168
3-(cyclopentanecarbonylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 3978789

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,4-thiazinane-4-carboxamide?
The IUPAC name of 1,1-dioxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,4-thiazinane-4-carboxamide (CID 56583962) is 1,1-dioxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,4-thiazinane-4-carboxamide?
The canonical SMILES for 1,1-dioxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,4-thiazinane-4-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)N2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 1,1-dioxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,4-thiazinane-4-carboxamide?
The InChIKey is JKEKSFKLRKRXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4S/c20-19(21,22)14-4-2-6-16(12-14)23-17(26)13-3-1-5-15(11-13)24-18(27)25-7-9-30(28,29)10-8-25/h1-6,11-12H,7-10H2,(H,23,26)(H,24,27).
What are the key properties of 1,1-dioxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,4-thiazinane-4-carboxamide?
1,1-dioxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,4-thiazinane-4-carboxamide has a molecular weight of 441.43 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 56583962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).