2-methyl-1'-[(3-methylthiophen-2-yl)methyl]-1,1-dioxo-N-propan-2-ylspiro[3H-pyrimido[4,5-e]thiazine-4,4'-piperidine]-6-amine;2,2,2-trifluoroacetic acid

C22H30F3N5O4S2 — CID 155860597

IUPAC2-methyl-1'-[(3-methylthiophen-2-yl)methyl]-1,1-dioxo-N-propan-2-ylspiro[3H-pyrimido[4,5-e]thiazine-4,4'-piperidine]-6-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1CN1CCC2(CC1)CN(C)S(=O)(=O)c1cnc(NC(C)C)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N5O2S2.C2HF3O2/c1-14(2)22-19-21-11-17-18(23-19)20(13-24(4)29(17,26)27)6-8-25(9-7-20)12-16-15(3)5-10-28-16;3-2(4,5)1(6)7/h5,10-11,14H,6-9,12-13H2,1-4H3,(H,21,22,23);(H,6,7)
InChIKeyRFTZMGRPCNEPRF-UHFFFAOYSA-N
MW549.64 g/mol
LogP3.47
Rot. Bonds4

About 2-methyl-1'-[(3-methylthiophen-2-yl)methyl]-1,1-dioxo-N-propan-2-ylspiro[3H-pyrimido[4,5-e]thiazine-4,4'-piperidine]-6-amine;2,2,2-trifluoroacetic acid

2-methyl-1'-[(3-methylthiophen-2-yl)methyl]-1,1-dioxo-N-propan-2-ylspiro[3H-pyrimido[4,5-e]thiazine-4,4'-piperidine]-6-amine;2,2,2-trifluoroacetic acid (PubChem CID 155860597) has the molecular formula C22H30F3N5O4S2 and a molecular weight of 549.64 g/mol. Its IUPAC name is 2-methyl-1'-[(3-methylthiophen-2-yl)methyl]-1,1-dioxo-N-propan-2-ylspiro[3H-pyrimido[4,5-e]thiazine-4,4'-piperidine]-6-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-1'-[(3-methylthiophen-2-yl)methyl]-1,1-dioxo-N-propan-2-ylspiro[3H-pyrimido[4,5-e]thiazine-4,4'-piperidine]-6-amine;2,2,2-trifluoroacetic acid
PubChem CID155860597
Molecular FormulaC22H30F3N5O4S2
Molecular Weight549.64 g/mol
Exact Mass549.17
IUPAC Name2-methyl-1'-[(3-methylthiophen-2-yl)methyl]-1,1-dioxo-N-propan-2-ylspiro[3H-pyrimido[4,5-e]thiazine-4,4'-piperidine]-6-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1CN1CCC2(CC1)CN(C)S(=O)(=O)c1cnc(NC(C)C)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N5O2S2.C2HF3O2/c1-14(2)22-19-21-11-17-18(23-19)20(13-24(4)29(17,26)27)6-8-25(9-7-20)12-16-15(3)5-10-28-16;3-2(4,5)1(6)7/h5,10-11,14H,6-9,12-13H2,1-4H3,(H,21,22,23);(H,6,7)
InChIKeyRFTZMGRPCNEPRF-UHFFFAOYSA-N
XLogP3.47
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.64
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1'-[(3-methylthiophen-2-yl)methyl]-1,1-dioxo-N-propan-2-ylspiro[3H-pyrimido[4,5-e]thiazine-4,4'-piperidine]-6-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-1'-[(3-methylthiophen-2-yl)methyl]-1,1-dioxo-N-propan-2-ylspiro[3H-pyrimido[4,5-e]thiazine-4,4'-piperidine]-6-amine;2,2,2-trifluoroacetic acid (CID 155860597) is 2-methyl-1'-[(3-methylthiophen-2-yl)methyl]-1,1-dioxo-N-propan-2-ylspiro[3H-pyrimido[4,5-e]thiazine-4,4'-piperidine]-6-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-1'-[(3-methylthiophen-2-yl)methyl]-1,1-dioxo-N-propan-2-ylspiro[3H-pyrimido[4,5-e]thiazine-4,4'-piperidine]-6-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-1'-[(3-methylthiophen-2-yl)methyl]-1,1-dioxo-N-propan-2-ylspiro[3H-pyrimido[4,5-e]thiazine-4,4'-piperidine]-6-amine;2,2,2-trifluoroacetic acid is Cc1ccsc1CN1CCC2(CC1)CN(C)S(=O)(=O)c1cnc(NC(C)C)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-1'-[(3-methylthiophen-2-yl)methyl]-1,1-dioxo-N-propan-2-ylspiro[3H-pyrimido[4,5-e]thiazine-4,4'-piperidine]-6-amine;2,2,2-trifluoroacetic acid?
The InChIKey is RFTZMGRPCNEPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S2.C2HF3O2/c1-14(2)22-19-21-11-17-18(23-19)20(13-24(4)29(17,26)27)6-8-25(9-7-20)12-16-15(3)5-10-28-16;3-2(4,5)1(6)7/h5,10-11,14H,6-9,12-13H2,1-4H3,(H,21,22,23);(H,6,7).
What are the key properties of 2-methyl-1'-[(3-methylthiophen-2-yl)methyl]-1,1-dioxo-N-propan-2-ylspiro[3H-pyrimido[4,5-e]thiazine-4,4'-piperidine]-6-amine;2,2,2-trifluoroacetic acid?
2-methyl-1'-[(3-methylthiophen-2-yl)methyl]-1,1-dioxo-N-propan-2-ylspiro[3H-pyrimido[4,5-e]thiazine-4,4'-piperidine]-6-amine;2,2,2-trifluoroacetic acid has a molecular weight of 549.64 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1'-[(3-methylthiophen-2-yl)methyl]-1,1-dioxo-N-propan-2-ylspiro[3H-pyrimido[4,5-e]thiazine-4,4'-piperidine]-6-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).