6-[3-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide

C30H31N5O4S — CID 42663865

IUPAC6-[3-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
SMILESCOc1cc(NC(=O)Nc2cccc(C3C(C(=O)Nc4ccccc4)=C(C)N=C4SCCCN43)c2)cc(OC)c1
InChIInChI=1S/C30H31N5O4S/c1-19-26(28(36)32-21-10-5-4-6-11-21)27(35-13-8-14-40-30(35)31-19)20-9-7-12-22(15-20)33-29(37)34-23-16-24(38-2)18-25(17-23)39-3/h4-7,9-12,15-18,27H,8,13-14H2,1-3H3,(H,32,36)(H2,33,34,37)
InChIKeyXRVRLLXCHBDLLP-UHFFFAOYSA-N
MW557.68 g/mol
LogP6.11
Rot. Bonds7

About 6-[3-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide

6-[3-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide (PubChem CID 42663865) has the molecular formula C30H31N5O4S and a molecular weight of 557.68 g/mol. Its IUPAC name is 6-[3-[(3,5-dimethoxyphenyl)carbamoylamino]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-dimethoxyphenyl)carbamoylamino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
PubChem CID42663865
Molecular FormulaC30H31N5O4S
Molecular Weight557.68 g/mol
Exact Mass557.21
IUPAC Name6-[3-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
SMILESCOc1cc(NC(=O)Nc2cccc(C3C(C(=O)Nc4ccccc4)=C(C)N=C4SCCCN43)c2)cc(OC)c1
InChIInChI=1S/C30H31N5O4S/c1-19-26(28(36)32-21-10-5-4-6-11-21)27(35-13-8-14-40-30(35)31-19)20-9-7-12-22(15-20)33-29(37)34-23-16-24(38-2)18-25(17-23)39-3/h4-7,9-12,15-18,27H,8,13-14H2,1-3H3,(H,32,36)(H2,33,34,37)
InChIKeyXRVRLLXCHBDLLP-UHFFFAOYSA-N
XLogP6.11
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.68
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-[(2-methoxybenzoyl)amino]phenyl]-N-(4-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4625144
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
6-(3-acetamidophenyl)-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 42768275
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
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-[[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
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-[(4-cyanophenyl)carbamoylamino]phenyl]-N,8-dimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4258352
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-(naphthalene-1-carbonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4565131

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(3,5-dimethoxyphenyl)carbamoylamino]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-dimethoxyphenyl)carbamoylamino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide (CID 42663865) is 6-[3-[(3,5-dimethoxyphenyl)carbamoylamino]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-dimethoxyphenyl)carbamoylamino]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-dimethoxyphenyl)carbamoylamino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide is COc1cc(NC(=O)Nc2cccc(C3C(C(=O)Nc4ccccc4)=C(C)N=C4SCCCN43)c2)cc(OC)c1.
What is the InChIKey of 6-[3-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The InChIKey is XRVRLLXCHBDLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4S/c1-19-26(28(36)32-21-10-5-4-6-11-21)27(35-13-8-14-40-30(35)31-19)20-9-7-12-22(15-20)33-29(37)34-23-16-24(38-2)18-25(17-23)39-3/h4-7,9-12,15-18,27H,8,13-14H2,1-3H3,(H,32,36)(H2,33,34,37).
What are the key properties of 6-[3-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
6-[3-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide has a molecular weight of 557.68 g/mol, XLogP of 6.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide is sourced from PubChem (CID 42663865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).