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

C29H32N4O3S2 — CID 4135725

IUPACN,N-diethyl-8-methyl-6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N=C2SCCCN2C1c1cccc(NS(=O)(=O)c2cccc3ccccc23)c1
InChIInChI=1S/C29H32N4O3S2/c1-4-32(5-2)28(34)26-20(3)30-29-33(17-10-18-37-29)27(26)22-13-8-14-23(19-22)31-38(35,36)25-16-9-12-21-11-6-7-15-24(21)25/h6-9,11-16,19,27,31H,4-5,10,17-18H2,1-3H3
InChIKeyKTQAABJBPLCBNR-UHFFFAOYSA-N
MW548.73 g/mol
LogP5.63
Rot. Bonds7

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

N,N-diethyl-8-methyl-6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide (PubChem CID 4135725) has the molecular formula C29H32N4O3S2 and a molecular weight of 548.73 g/mol. Its IUPAC name is N,N-diethyl-8-methyl-6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-8-methyl-6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
PubChem CID4135725
Molecular FormulaC29H32N4O3S2
Molecular Weight548.73 g/mol
Exact Mass548.19
IUPAC NameN,N-diethyl-8-methyl-6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N=C2SCCCN2C1c1cccc(NS(=O)(=O)c2cccc3ccccc23)c1
InChIInChI=1S/C29H32N4O3S2/c1-4-32(5-2)28(34)26-20(3)30-29-33(17-10-18-37-29)27(26)22-13-8-14-23(19-22)31-38(35,36)25-16-9-12-21-11-6-7-15-24(21)25/h6-9,11-16,19,27,31H,4-5,10,17-18H2,1-3H3
InChIKeyKTQAABJBPLCBNR-UHFFFAOYSA-N
XLogP5.63
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
N,N-diethyl-8-methyl-6-[3-(2-phenylbutanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4179851
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
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-[(4-methylphenyl)sulfonylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 42768338
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-(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
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
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
ethyl (6R)-6-[3-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 92518415

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-8-methyl-6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The IUPAC name of 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) is N,N-diethyl-8-methyl-6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide.
What is the SMILES notation for N,N-diethyl-8-methyl-6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The canonical SMILES for N,N-diethyl-8-methyl-6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide is CCN(CC)C(=O)C1=C(C)N=C2SCCCN2C1c1cccc(NS(=O)(=O)c2cccc3ccccc23)c1.
What is the InChIKey of N,N-diethyl-8-methyl-6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The InChIKey is KTQAABJBPLCBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3S2/c1-4-32(5-2)28(34)26-20(3)30-29-33(17-10-18-37-29)27(26)22-13-8-14-23(19-22)31-38(35,36)25-16-9-12-21-11-6-7-15-24(21)25/h6-9,11-16,19,27,31H,4-5,10,17-18H2,1-3H3.
What are the key properties of N,N-diethyl-8-methyl-6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
N,N-diethyl-8-methyl-6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide has a molecular weight of 548.73 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-8-methyl-6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide is sourced from PubChem (CID 4135725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).