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

C30H24F6N4O2S — CID 5071627

IUPAC6-[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
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2cccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)N2CCCSC2=N1
InChIInChI=1S/C30H24F6N4O2S/c1-17-24(27(42)38-22-8-3-2-4-9-22)25(40-11-6-12-43-28(40)37-17)18-7-5-10-23(15-18)39-26(41)19-13-20(29(31,32)33)16-21(14-19)30(34,35)36/h2-5,7-10,13-16,25H,6,11-12H2,1H3,(H,38,42)(H,39,41)
InChIKeyUKYLEYXHRYCHAC-UHFFFAOYSA-N
MW618.60 g/mol
LogP7.74
Rot. Bonds5

About 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

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 (PubChem CID 5071627) has the molecular formula C30H24F6N4O2S and a molecular weight of 618.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID5071627
Molecular FormulaC30H24F6N4O2S
Molecular Weight618.60 g/mol
Exact Mass618.15
IUPAC Name6-[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
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2cccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)N2CCCSC2=N1
InChIInChI=1S/C30H24F6N4O2S/c1-17-24(27(42)38-22-8-3-2-4-9-22)25(40-11-6-12-43-28(40)37-17)18-7-5-10-23(15-18)39-26(41)19-13-20(29(31,32)33)16-21(14-19)30(34,35)36/h2-5,7-10,13-16,25H,6,11-12H2,1H3,(H,38,42)(H,39,41)
InChIKeyUKYLEYXHRYCHAC-UHFFFAOYSA-N
XLogP7.74
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.60
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-methyl-6-[3-[(3-methylphenyl)carbamoylamino]phenyl]-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 5205543
6-[3-(furan-2-carbonylamino)phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4196547
6-[3-[(4-butylbenzoyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 5048222
6-[3-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 42663865
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
6-[3-[(4-chlorobenzoyl)amino]phenyl]-N,8-dimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 42768290
(6S)-6-[4-[(4-bromobenzoyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 98166157
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
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
6-[3-[(2-methoxybenzoyl)amino]phenyl]-N-(4-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4625144
ethyl 8-methyl-6-[3-(naphthalene-2-carbonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4111968
8-methyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4688743

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(C(=O)Nc2ccccc2)C(c2cccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)N2CCCSC2=N1.
What is the InChIKey of 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?
The InChIKey is UKYLEYXHRYCHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F6N4O2S/c1-17-24(27(42)38-22-8-3-2-4-9-22)25(40-11-6-12-43-28(40)37-17)18-7-5-10-23(15-18)39-26(41)19-13-20(29(31,32)33)16-21(14-19)30(34,35)36/h2-5,7-10,13-16,25H,6,11-12H2,1H3,(H,38,42)(H,39,41).
What are the key properties of 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?
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 has a molecular weight of 618.60 g/mol, XLogP of 7.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5071627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).