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

C23H23ClN4O2S — CID 42768290

IUPAC6-[3-[(4-chlorobenzoyl)amino]phenyl]-N,8-dimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
SMILESCNC(=O)C1=C(C)N=C2SCCCN2C1c1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H23ClN4O2S/c1-14-19(22(30)25-2)20(28-11-4-12-31-23(28)26-14)16-5-3-6-18(13-16)27-21(29)15-7-9-17(24)10-8-15/h3,5-10,13,20H,4,11-12H2,1-2H3,(H,25,30)(H,27,29)
InChIKeyCRNUXHNKMLTOEV-UHFFFAOYSA-N
MW454.98 g/mol
LogP4.46
Rot. Bonds4

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

6-[3-[(4-chlorobenzoyl)amino]phenyl]-N,8-dimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide (PubChem CID 42768290) has the molecular formula C23H23ClN4O2S and a molecular weight of 454.98 g/mol. Its IUPAC name is 6-[3-[(4-chlorobenzoyl)amino]phenyl]-N,8-dimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide.

Molecular Properties

Compound Name6-[3-[(4-chlorobenzoyl)amino]phenyl]-N,8-dimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
PubChem CID42768290
Molecular FormulaC23H23ClN4O2S
Molecular Weight454.98 g/mol
Exact Mass454.12
IUPAC Name6-[3-[(4-chlorobenzoyl)amino]phenyl]-N,8-dimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
SMILESCNC(=O)C1=C(C)N=C2SCCCN2C1c1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H23ClN4O2S/c1-14-19(22(30)25-2)20(28-11-4-12-31-23(28)26-14)16-5-3-6-18(13-16)27-21(29)15-7-9-17(24)10-8-15/h3,5-10,13,20H,4,11-12H2,1-2H3,(H,25,30)(H,27,29)
InChIKeyCRNUXHNKMLTOEV-UHFFFAOYSA-N
XLogP4.46
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[3-[(4-cyanophenyl)carbamoylamino]phenyl]-N,8-dimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4258352
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
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
2-methoxyethyl 6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3591971
N,8-dimethyl-6-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 42768338
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
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
ethyl 8-methyl-6-[3-(naphthalene-2-carbonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4111968
2-methylpropyl 6-[3-[(4-bromobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4287087
N,8-dimethyl-6-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 42768339
2-methylpropyl 8-methyl-6-[3-[(4-phenylbenzoyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3328353
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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(4-chlorobenzoyl)amino]phenyl]-N,8-dimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The IUPAC name of 6-[3-[(4-chlorobenzoyl)amino]phenyl]-N,8-dimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide (CID 42768290) is 6-[3-[(4-chlorobenzoyl)amino]phenyl]-N,8-dimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide.
What is the SMILES notation for 6-[3-[(4-chlorobenzoyl)amino]phenyl]-N,8-dimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The canonical SMILES for 6-[3-[(4-chlorobenzoyl)amino]phenyl]-N,8-dimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide is CNC(=O)C1=C(C)N=C2SCCCN2C1c1cccc(NC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 6-[3-[(4-chlorobenzoyl)amino]phenyl]-N,8-dimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The InChIKey is CRNUXHNKMLTOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2S/c1-14-19(22(30)25-2)20(28-11-4-12-31-23(28)26-14)16-5-3-6-18(13-16)27-21(29)15-7-9-17(24)10-8-15/h3,5-10,13,20H,4,11-12H2,1-2H3,(H,25,30)(H,27,29).
What are the key properties of 6-[3-[(4-chlorobenzoyl)amino]phenyl]-N,8-dimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
6-[3-[(4-chlorobenzoyl)amino]phenyl]-N,8-dimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide has a molecular weight of 454.98 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(4-chlorobenzoyl)amino]phenyl]-N,8-dimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide is sourced from PubChem (CID 42768290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).