N,N,8-trimethyl-6-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide

C25H25F3N4O2S — CID 42768293

IUPACN,N,8-trimethyl-6-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
SMILESCC1=C(C(=O)N(C)C)C(c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)N2CCCSC2=N1
InChIInChI=1S/C25H25F3N4O2S/c1-15-20(23(34)31(2)3)21(32-12-5-13-35-24(32)29-15)16-8-10-19(11-9-16)30-22(33)17-6-4-7-18(14-17)25(26,27)28/h4,6-11,14,21H,5,12-13H2,1-3H3,(H,30,33)
InChIKeyGHISUXWYTLIRCF-UHFFFAOYSA-N
MW502.56 g/mol
LogP5.17
Rot. Bonds4

About N,N,8-trimethyl-6-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide

N,N,8-trimethyl-6-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide (PubChem CID 42768293) has the molecular formula C25H25F3N4O2S and a molecular weight of 502.56 g/mol. Its IUPAC name is N,N,8-trimethyl-6-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide.

Molecular Properties

Compound NameN,N,8-trimethyl-6-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
PubChem CID42768293
Molecular FormulaC25H25F3N4O2S
Molecular Weight502.56 g/mol
Exact Mass502.17
IUPAC NameN,N,8-trimethyl-6-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
SMILESCC1=C(C(=O)N(C)C)C(c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)N2CCCSC2=N1
InChIInChI=1S/C25H25F3N4O2S/c1-15-20(23(34)31(2)3)21(32-12-5-13-35-24(32)29-15)16-8-10-19(11-9-16)30-22(33)17-6-4-7-18(14-17)25(26,27)28/h4,6-11,14,21H,5,12-13H2,1-3H3,(H,30,33)
InChIKeyGHISUXWYTLIRCF-UHFFFAOYSA-N
XLogP5.17
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[3-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 5071627
ethyl (6R)-8-methyl-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 92518321
ethyl (6R)-8-methyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 93045876
2-methylpropyl 6-(4-benzamidophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5060053
propan-2-yl (6S)-6-[3-[(3-fluorobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 92518272
N,N-diethyl-6-[3-[(4-ethylbenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4052806
ethyl 2-[[4-[(6R)-8-methyl-7-(phenylcarbamoyl)-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazin-6-yl]phenyl]carbamoylamino]acetate
CID 93107906
6-[4-[(2-methoxyacetyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 5127487
N,N,8-trimethyl-6-[3-(naphthalen-2-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4132726
6-[3-[(4-chlorobenzoyl)amino]phenyl]-N,8-dimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 42768290
2-methoxyethyl 6-[4-[(3,4-dichlorophenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3414435
6-[3-[(3-fluorobenzoyl)amino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4066283

Frequently Asked Questions

What is the IUPAC name of N,N,8-trimethyl-6-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The IUPAC name of N,N,8-trimethyl-6-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide (CID 42768293) is N,N,8-trimethyl-6-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide.
What is the SMILES notation for N,N,8-trimethyl-6-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The canonical SMILES for N,N,8-trimethyl-6-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide is CC1=C(C(=O)N(C)C)C(c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)N2CCCSC2=N1.
What is the InChIKey of N,N,8-trimethyl-6-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The InChIKey is GHISUXWYTLIRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O2S/c1-15-20(23(34)31(2)3)21(32-12-5-13-35-24(32)29-15)16-8-10-19(11-9-16)30-22(33)17-6-4-7-18(14-17)25(26,27)28/h4,6-11,14,21H,5,12-13H2,1-3H3,(H,30,33).
What are the key properties of N,N,8-trimethyl-6-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
N,N,8-trimethyl-6-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide has a molecular weight of 502.56 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,8-trimethyl-6-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide is sourced from PubChem (CID 42768293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).