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

C32H34N4O2S — CID 5048222

IUPAC6-[3-[(4-butylbenzoyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
SMILESCCCCc1ccc(C(=O)Nc2cccc(C3C(C(=O)Nc4ccccc4)=C(C)N=C4SCCCN43)c2)cc1
InChIInChI=1S/C32H34N4O2S/c1-3-4-10-23-15-17-24(18-16-23)30(37)35-27-14-8-11-25(21-27)29-28(31(38)34-26-12-6-5-7-13-26)22(2)33-32-36(29)19-9-20-39-32/h5-8,11-18,21,29H,3-4,9-10,19-20H2,1-2H3,(H,34,38)(H,35,37)
InChIKeyDXSBFIHISGCYTI-UHFFFAOYSA-N
MW538.72 g/mol
LogP7.04
Rot. Bonds8

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

6-[3-[(4-butylbenzoyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide (PubChem CID 5048222) has the molecular formula C32H34N4O2S and a molecular weight of 538.72 g/mol. Its IUPAC name is 6-[3-[(4-butylbenzoyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide.

Molecular Properties

Compound Name6-[3-[(4-butylbenzoyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
PubChem CID5048222
Molecular FormulaC32H34N4O2S
Molecular Weight538.72 g/mol
Exact Mass538.24
IUPAC Name6-[3-[(4-butylbenzoyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
SMILESCCCCc1ccc(C(=O)Nc2cccc(C3C(C(=O)Nc4ccccc4)=C(C)N=C4SCCCN43)c2)cc1
InChIInChI=1S/C32H34N4O2S/c1-3-4-10-23-15-17-24(18-16-23)30(37)35-27-14-8-11-25(21-27)29-28(31(38)34-26-12-6-5-7-13-26)22(2)33-32-36(29)19-9-20-39-32/h5-8,11-18,21,29H,3-4,9-10,19-20H2,1-2H3,(H,34,38)(H,35,37)
InChIKeyDXSBFIHISGCYTI-UHFFFAOYSA-N
XLogP7.04
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.72
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-[[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-(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-[(4-chlorobenzoyl)amino]phenyl]-N,8-dimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 42768290
ethyl 8-methyl-6-[3-(naphthalene-2-carbonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4111968
(6S)-6-[4-[(4-bromobenzoyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 98166157
6-[4-(hexanoylamino)phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 3559928
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
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
ethyl 8-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5046105
(6R)-6-[4-[[(2R)-2-ethylhexanoyl]amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 93107893

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(4-butylbenzoyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The IUPAC name of 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) is 6-[3-[(4-butylbenzoyl)amino]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-[(4-butylbenzoyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The canonical SMILES for 6-[3-[(4-butylbenzoyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide is CCCCc1ccc(C(=O)Nc2cccc(C3C(C(=O)Nc4ccccc4)=C(C)N=C4SCCCN43)c2)cc1.
What is the InChIKey of 6-[3-[(4-butylbenzoyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The InChIKey is DXSBFIHISGCYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O2S/c1-3-4-10-23-15-17-24(18-16-23)30(37)35-27-14-8-11-25(21-27)29-28(31(38)34-26-12-6-5-7-13-26)22(2)33-32-36(29)19-9-20-39-32/h5-8,11-18,21,29H,3-4,9-10,19-20H2,1-2H3,(H,34,38)(H,35,37).
What are the key properties of 6-[3-[(4-butylbenzoyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
6-[3-[(4-butylbenzoyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide has a molecular weight of 538.72 g/mol, XLogP of 7.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(4-butylbenzoyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide is sourced from PubChem (CID 5048222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).