N,N,8-trimethyl-6-[3-(naphthalen-2-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide

C27H28N4O3S2 — CID 4132726

IUPACN,N,8-trimethyl-6-[3-(naphthalen-2-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
SMILESCC1=C(C(=O)N(C)C)C(c2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2)N2CCCSC2=N1
InChIInChI=1S/C27H28N4O3S2/c1-18-24(26(32)30(2)3)25(31-14-7-15-35-27(31)28-18)21-10-6-11-22(16-21)29-36(33,34)23-13-12-19-8-4-5-9-20(19)17-23/h4-6,8-13,16-17,25,29H,7,14-15H2,1-3H3
InChIKeyDXOWPPMTPRBCLW-UHFFFAOYSA-N
MW520.68 g/mol
LogP4.85
Rot. Bonds5

About N,N,8-trimethyl-6-[3-(naphthalen-2-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide

N,N,8-trimethyl-6-[3-(naphthalen-2-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide (PubChem CID 4132726) has the molecular formula C27H28N4O3S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is N,N,8-trimethyl-6-[3-(naphthalen-2-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide.

Molecular Properties

Compound NameN,N,8-trimethyl-6-[3-(naphthalen-2-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
PubChem CID4132726
Molecular FormulaC27H28N4O3S2
Molecular Weight520.68 g/mol
Exact Mass520.16
IUPAC NameN,N,8-trimethyl-6-[3-(naphthalen-2-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
SMILESCC1=C(C(=O)N(C)C)C(c2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2)N2CCCSC2=N1
InChIInChI=1S/C27H28N4O3S2/c1-18-24(26(32)30(2)3)25(31-14-7-15-35-27(31)28-18)21-10-6-11-22(16-21)29-36(33,34)23-13-12-19-8-4-5-9-20(19)17-23/h4-6,8-13,16-17,25,29H,7,14-15H2,1-3H3
InChIKeyDXOWPPMTPRBCLW-UHFFFAOYSA-N
XLogP4.85
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.68
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-8-methyl-6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4135725
N,8-dimethyl-6-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 42768338
ethyl 6-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5226566
N,8-dimethyl-6-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 42768339
methyl 8-ethyl-6-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 42768333
ethyl 8-methyl-6-[3-(naphthalene-2-carbonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4111968
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
N,N,8-trimethyl-6-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 42768293
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-(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 (6S)-8-methyl-6-[3-[(2-methylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 92947068

Frequently Asked Questions

What is the IUPAC name of N,N,8-trimethyl-6-[3-(naphthalen-2-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The IUPAC name of N,N,8-trimethyl-6-[3-(naphthalen-2-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide (CID 4132726) is N,N,8-trimethyl-6-[3-(naphthalen-2-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide.
What is the SMILES notation for N,N,8-trimethyl-6-[3-(naphthalen-2-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The canonical SMILES for N,N,8-trimethyl-6-[3-(naphthalen-2-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide is CC1=C(C(=O)N(C)C)C(c2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2)N2CCCSC2=N1.
What is the InChIKey of N,N,8-trimethyl-6-[3-(naphthalen-2-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The InChIKey is DXOWPPMTPRBCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S2/c1-18-24(26(32)30(2)3)25(31-14-7-15-35-27(31)28-18)21-10-6-11-22(16-21)29-36(33,34)23-13-12-19-8-4-5-9-20(19)17-23/h4-6,8-13,16-17,25,29H,7,14-15H2,1-3H3.
What are the key properties of N,N,8-trimethyl-6-[3-(naphthalen-2-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
N,N,8-trimethyl-6-[3-(naphthalen-2-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide has a molecular weight of 520.68 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,8-trimethyl-6-[3-(naphthalen-2-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide is sourced from PubChem (CID 4132726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).