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

C30H30N4O4S — CID 4625144

IUPAC6-[3-[(2-methoxybenzoyl)amino]phenyl]-N-(4-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)N=C3SCCCN3C2c2cccc(NC(=O)c3ccccc3OC)c2)cc1
InChIInChI=1S/C30H30N4O4S/c1-19-26(29(36)32-21-12-14-23(37-2)15-13-21)27(34-16-7-17-39-30(34)31-19)20-8-6-9-22(18-20)33-28(35)24-10-4-5-11-25(24)38-3/h4-6,8-15,18,27H,7,16-17H2,1-3H3,(H,32,36)(H,33,35)
InChIKeyMETLQNZOYKOLCP-UHFFFAOYSA-N
MW542.66 g/mol
LogP5.72
Rot. Bonds7

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

6-[3-[(2-methoxybenzoyl)amino]phenyl]-N-(4-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide (PubChem CID 4625144) has the molecular formula C30H30N4O4S and a molecular weight of 542.66 g/mol. Its IUPAC name is 6-[3-[(2-methoxybenzoyl)amino]phenyl]-N-(4-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide.

Molecular Properties

Compound Name6-[3-[(2-methoxybenzoyl)amino]phenyl]-N-(4-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
PubChem CID4625144
Molecular FormulaC30H30N4O4S
Molecular Weight542.66 g/mol
Exact Mass542.20
IUPAC Name6-[3-[(2-methoxybenzoyl)amino]phenyl]-N-(4-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)N=C3SCCCN3C2c2cccc(NC(=O)c3ccccc3OC)c2)cc1
InChIInChI=1S/C30H30N4O4S/c1-19-26(29(36)32-21-12-14-23(37-2)15-13-21)27(34-16-7-17-39-30(34)31-19)20-8-6-9-22(18-20)33-28(35)24-10-4-5-11-25(24)38-3/h4-6,8-15,18,27H,7,16-17H2,1-3H3,(H,32,36)(H,33,35)
InChIKeyMETLQNZOYKOLCP-UHFFFAOYSA-N
XLogP5.72
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-(2-methoxyphenyl)-8-methyl-6-[3-(naphthalene-1-carbonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4565131
N-(2-methoxyphenyl)-8-methyl-6-[3-[(4-methylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4232180
6-(3-acetamidophenyl)-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 42768275
methyl (6R)-8-ethyl-6-[3-[(2-methoxybenzoyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 92518369
6-[3-(cyclopentanecarbonylamino)phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4248370
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
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-[(2-fluorophenyl)carbamoylamino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4623968
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
N-(2-methoxyphenyl)-8-methyl-6-[3-(2-phenylbutanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 42768280
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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2-methoxybenzoyl)amino]phenyl]-N-(4-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The IUPAC name of 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) is 6-[3-[(2-methoxybenzoyl)amino]phenyl]-N-(4-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide.
What is the SMILES notation for 6-[3-[(2-methoxybenzoyl)amino]phenyl]-N-(4-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The canonical SMILES for 6-[3-[(2-methoxybenzoyl)amino]phenyl]-N-(4-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide is COc1ccc(NC(=O)C2=C(C)N=C3SCCCN3C2c2cccc(NC(=O)c3ccccc3OC)c2)cc1.
What is the InChIKey of 6-[3-[(2-methoxybenzoyl)amino]phenyl]-N-(4-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The InChIKey is METLQNZOYKOLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4S/c1-19-26(29(36)32-21-12-14-23(37-2)15-13-21)27(34-16-7-17-39-30(34)31-19)20-8-6-9-22(18-20)33-28(35)24-10-4-5-11-25(24)38-3/h4-6,8-15,18,27H,7,16-17H2,1-3H3,(H,32,36)(H,33,35).
What are the key properties of 6-[3-[(2-methoxybenzoyl)amino]phenyl]-N-(4-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
6-[3-[(2-methoxybenzoyl)amino]phenyl]-N-(4-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide has a molecular weight of 542.66 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2-methoxybenzoyl)amino]phenyl]-N-(4-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide is sourced from PubChem (CID 4625144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).