N-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]-1-[(3,5-difluorophenyl)methyl]-3-methyl-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide

C21H21F2N5O2S — CID 142502256

IUPACN-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]-1-[(3,5-difluorophenyl)methyl]-3-methyl-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide
SMILESCC1Sc2ncc(C(=O)NC/C(N)=C/C=C\N)cc2N(Cc2cc(F)cc(F)c2)C1=O
InChIInChI=1S/C21H21F2N5O2S/c1-12-21(30)28(11-13-5-15(22)8-16(23)6-13)18-7-14(9-27-20(18)31-12)19(29)26-10-17(25)3-2-4-24/h2-9,12H,10-11,24-25H2,1H3,(H,26,29)/b4-2-,17-3-
InChIKeyXBTIKPLVZBBBMP-XOXLSKNZSA-N
MW445.50 g/mol
LogP2.43
Rot. Bonds6

About N-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]-1-[(3,5-difluorophenyl)methyl]-3-methyl-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide

N-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]-1-[(3,5-difluorophenyl)methyl]-3-methyl-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide (PubChem CID 142502256) has the molecular formula C21H21F2N5O2S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]-1-[(3,5-difluorophenyl)methyl]-3-methyl-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide.

Molecular Properties

Compound NameN-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]-1-[(3,5-difluorophenyl)methyl]-3-methyl-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide
PubChem CID142502256
Molecular FormulaC21H21F2N5O2S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC NameN-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]-1-[(3,5-difluorophenyl)methyl]-3-methyl-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide
SMILESCC1Sc2ncc(C(=O)NC/C(N)=C/C=C\N)cc2N(Cc2cc(F)cc(F)c2)C1=O
InChIInChI=1S/C21H21F2N5O2S/c1-12-21(30)28(11-13-5-15(22)8-16(23)6-13)18-7-14(9-27-20(18)31-12)19(29)26-10-17(25)3-2-4-24/h2-9,12H,10-11,24-25H2,1H3,(H,26,29)/b4-2-,17-3-
InChIKeyXBTIKPLVZBBBMP-XOXLSKNZSA-N
XLogP2.43
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]-1-[(3,5-difluorophenyl)methyl]-3-methyl-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide?
The IUPAC name of N-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]-1-[(3,5-difluorophenyl)methyl]-3-methyl-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide (CID 142502256) is N-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]-1-[(3,5-difluorophenyl)methyl]-3-methyl-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide.
What is the SMILES notation for N-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]-1-[(3,5-difluorophenyl)methyl]-3-methyl-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide?
The canonical SMILES for N-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]-1-[(3,5-difluorophenyl)methyl]-3-methyl-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide is CC1Sc2ncc(C(=O)NC/C(N)=C/C=C\N)cc2N(Cc2cc(F)cc(F)c2)C1=O.
What is the InChIKey of N-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]-1-[(3,5-difluorophenyl)methyl]-3-methyl-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide?
The InChIKey is XBTIKPLVZBBBMP-XOXLSKNZSA-N. The full InChI is InChI=1S/C21H21F2N5O2S/c1-12-21(30)28(11-13-5-15(22)8-16(23)6-13)18-7-14(9-27-20(18)31-12)19(29)26-10-17(25)3-2-4-24/h2-9,12H,10-11,24-25H2,1H3,(H,26,29)/b4-2-,17-3-.
What are the key properties of N-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]-1-[(3,5-difluorophenyl)methyl]-3-methyl-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide?
N-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]-1-[(3,5-difluorophenyl)methyl]-3-methyl-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]-1-[(3,5-difluorophenyl)methyl]-3-methyl-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide is sourced from PubChem (CID 142502256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).