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

C29H27FN4O3S — CID 4066283

IUPAC6-[3-[(3-fluorobenzoyl)amino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)N=C2SCCCN2C1c1cccc(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C29H27FN4O3S/c1-18-25(28(36)33-23-12-3-4-13-24(23)37-2)26(34-14-7-15-38-29(34)31-18)19-8-6-11-22(17-19)32-27(35)20-9-5-10-21(30)16-20/h3-6,8-13,16-17,26H,7,14-15H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyNYLNDTCVFBZDSI-UHFFFAOYSA-N
MW530.63 g/mol
LogP5.85
Rot. Bonds6

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

6-[3-[(3-fluorobenzoyl)amino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide (PubChem CID 4066283) has the molecular formula C29H27FN4O3S and a molecular weight of 530.63 g/mol. Its IUPAC name is 6-[3-[(3-fluorobenzoyl)amino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide.

Molecular Properties

Compound Name6-[3-[(3-fluorobenzoyl)amino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
PubChem CID4066283
Molecular FormulaC29H27FN4O3S
Molecular Weight530.63 g/mol
Exact Mass530.18
IUPAC Name6-[3-[(3-fluorobenzoyl)amino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)N=C2SCCCN2C1c1cccc(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C29H27FN4O3S/c1-18-25(28(36)33-23-12-3-4-13-24(23)37-2)26(34-14-7-15-38-29(34)31-18)19-8-6-11-22(17-19)32-27(35)20-9-5-10-21(30)16-20/h3-6,8-13,16-17,26H,7,14-15H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyNYLNDTCVFBZDSI-UHFFFAOYSA-N
XLogP5.85
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3-acetamidophenyl)-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 42768275
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-(cyclopentanecarbonylamino)phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4248370
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
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-(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-(2-phenylbutanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 42768280
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
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
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
2-methylpropyl 6-[3-[(3-methoxybenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4607641
ethyl 8-methyl-6-[3-(naphthalene-2-carbonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4111968

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(3-fluorobenzoyl)amino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The IUPAC name of 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) is 6-[3-[(3-fluorobenzoyl)amino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide.
What is the SMILES notation for 6-[3-[(3-fluorobenzoyl)amino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The canonical SMILES for 6-[3-[(3-fluorobenzoyl)amino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide is COc1ccccc1NC(=O)C1=C(C)N=C2SCCCN2C1c1cccc(NC(=O)c2cccc(F)c2)c1.
What is the InChIKey of 6-[3-[(3-fluorobenzoyl)amino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The InChIKey is NYLNDTCVFBZDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O3S/c1-18-25(28(36)33-23-12-3-4-13-24(23)37-2)26(34-14-7-15-38-29(34)31-18)19-8-6-11-22(17-19)32-27(35)20-9-5-10-21(30)16-20/h3-6,8-13,16-17,26H,7,14-15H2,1-2H3,(H,32,35)(H,33,36).
What are the key properties of 6-[3-[(3-fluorobenzoyl)amino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
6-[3-[(3-fluorobenzoyl)amino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide has a molecular weight of 530.63 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(3-fluorobenzoyl)amino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide is sourced from PubChem (CID 4066283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).