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

C28H32N4O3S — CID 4248370

IUPAC6-[3-(cyclopentanecarbonylamino)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)C2CCCC2)c1
InChIInChI=1S/C28H32N4O3S/c1-18-24(27(34)31-22-13-5-6-14-23(22)35-2)25(32-15-8-16-36-28(32)29-18)20-11-7-12-21(17-20)30-26(33)19-9-3-4-10-19/h5-7,11-14,17,19,25H,3-4,8-10,15-16H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyKCFHIKJAABPQSB-UHFFFAOYSA-N
MW504.66 g/mol
LogP5.59
Rot. Bonds6

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

6-[3-(cyclopentanecarbonylamino)phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide (PubChem CID 4248370) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is 6-[3-(cyclopentanecarbonylamino)phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide.

Molecular Properties

Compound Name6-[3-(cyclopentanecarbonylamino)phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
PubChem CID4248370
Molecular FormulaC28H32N4O3S
Molecular Weight504.66 g/mol
Exact Mass504.22
IUPAC Name6-[3-(cyclopentanecarbonylamino)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)C2CCCC2)c1
InChIInChI=1S/C28H32N4O3S/c1-18-24(27(34)31-22-13-5-6-14-23(22)35-2)25(32-15-8-16-36-28(32)29-18)20-11-7-12-21(17-20)30-26(33)19-9-3-4-10-19/h5-7,11-14,17,19,25H,3-4,8-10,15-16H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyKCFHIKJAABPQSB-UHFFFAOYSA-N
XLogP5.59
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 55.59
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
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-[(2-fluorophenyl)carbamoylamino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4623968
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
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
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
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
methyl (6S)-6-[3-[(2-methoxyacetyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 7296982
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

Frequently Asked Questions

What is the IUPAC name of 6-[3-(cyclopentanecarbonylamino)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-(cyclopentanecarbonylamino)phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide (CID 4248370) is 6-[3-(cyclopentanecarbonylamino)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-(cyclopentanecarbonylamino)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-(cyclopentanecarbonylamino)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)C2CCCC2)c1.
What is the InChIKey of 6-[3-(cyclopentanecarbonylamino)phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The InChIKey is KCFHIKJAABPQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-18-24(27(34)31-22-13-5-6-14-23(22)35-2)25(32-15-8-16-36-28(32)29-18)20-11-7-12-21(17-20)30-26(33)19-9-3-4-10-19/h5-7,11-14,17,19,25H,3-4,8-10,15-16H2,1-2H3,(H,30,33)(H,31,34).
What are the key properties of 6-[3-(cyclopentanecarbonylamino)phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
6-[3-(cyclopentanecarbonylamino)phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide has a molecular weight of 504.66 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(cyclopentanecarbonylamino)phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide is sourced from PubChem (CID 4248370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).