(3R)-7-methyl-6-oxo-N-[(4-sulfamoylphenyl)methyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide

C16H18N4O4S2 — CID 97105468

IUPAC(3R)-7-methyl-6-oxo-N-[(4-sulfamoylphenyl)methyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
SMILESCc1cnc2n(c1=O)C[C@H](C(=O)NCc1ccc(S(N)(=O)=O)cc1)CS2
InChIInChI=1S/C16H18N4O4S2/c1-10-6-19-16-20(15(10)22)8-12(9-25-16)14(21)18-7-11-2-4-13(5-3-11)26(17,23)24/h2-6,12H,7-9H2,1H3,(H,18,21)(H2,17,23,24)/t12-/m0/s1
InChIKeyBJTKNNMIFLBFJK-LBPRGKRZSA-N
MW394.48 g/mol
LogP0.24
Rot. Bonds4

About (3R)-7-methyl-6-oxo-N-[(4-sulfamoylphenyl)methyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide

(3R)-7-methyl-6-oxo-N-[(4-sulfamoylphenyl)methyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide (PubChem CID 97105468) has the molecular formula C16H18N4O4S2 and a molecular weight of 394.48 g/mol. Its IUPAC name is (3R)-7-methyl-6-oxo-N-[(4-sulfamoylphenyl)methyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide.

Molecular Properties

Compound Name(3R)-7-methyl-6-oxo-N-[(4-sulfamoylphenyl)methyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
PubChem CID97105468
Molecular FormulaC16H18N4O4S2
Molecular Weight394.48 g/mol
Exact Mass394.08
IUPAC Name(3R)-7-methyl-6-oxo-N-[(4-sulfamoylphenyl)methyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
SMILESCc1cnc2n(c1=O)C[C@H](C(=O)NCc1ccc(S(N)(=O)=O)cc1)CS2
InChIInChI=1S/C16H18N4O4S2/c1-10-6-19-16-20(15(10)22)8-12(9-25-16)14(21)18-7-11-2-4-13(5-3-11)26(17,23)24/h2-6,12H,7-9H2,1H3,(H,18,21)(H2,17,23,24)/t12-/m0/s1
InChIKeyBJTKNNMIFLBFJK-LBPRGKRZSA-N
XLogP0.24
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-amino-2-oxoethyl)-7-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572584
N-[(2,4-difluorophenyl)methyl]-7-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572612
N-(3-hydroxyphenyl)-7-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572474
N,N-dibenzyl-7-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572346
N-(3-chloro-2-methylphenyl)-7-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572524
7-methyl-6-oxo-N-quinolin-8-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 71802306
(3R)-1-tert-butyl-5-oxo-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-3-carboxamide
CID 9352503
N-[(4-sulfamoylphenyl)methyl]cycloheptanecarboxamide
CID 10470657
N-benzyl-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572748
N-(2,1,3-benzothiadiazol-4-yl)-7-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572322
N-(5-acetamido-2-methoxyphenyl)-7-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572537
N-[(4-sulfamoylphenyl)methyl]-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
CID 90511213

Frequently Asked Questions

What is the IUPAC name of (3R)-7-methyl-6-oxo-N-[(4-sulfamoylphenyl)methyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The IUPAC name of (3R)-7-methyl-6-oxo-N-[(4-sulfamoylphenyl)methyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide (CID 97105468) is (3R)-7-methyl-6-oxo-N-[(4-sulfamoylphenyl)methyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide.
What is the SMILES notation for (3R)-7-methyl-6-oxo-N-[(4-sulfamoylphenyl)methyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The canonical SMILES for (3R)-7-methyl-6-oxo-N-[(4-sulfamoylphenyl)methyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide is Cc1cnc2n(c1=O)C[C@H](C(=O)NCc1ccc(S(N)(=O)=O)cc1)CS2.
What is the InChIKey of (3R)-7-methyl-6-oxo-N-[(4-sulfamoylphenyl)methyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The InChIKey is BJTKNNMIFLBFJK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N4O4S2/c1-10-6-19-16-20(15(10)22)8-12(9-25-16)14(21)18-7-11-2-4-13(5-3-11)26(17,23)24/h2-6,12H,7-9H2,1H3,(H,18,21)(H2,17,23,24)/t12-/m0/s1.
What are the key properties of (3R)-7-methyl-6-oxo-N-[(4-sulfamoylphenyl)methyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
(3R)-7-methyl-6-oxo-N-[(4-sulfamoylphenyl)methyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-methyl-6-oxo-N-[(4-sulfamoylphenyl)methyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide is sourced from PubChem (CID 97105468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).