1,3-diazinane;N-[[(Z)-2-[2-[6-(2,2-dimethylmorpholin-4-yl)-2-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine

C24H35N7OS2 — CID 145104415

IUPAC1,3-diazinane;N-[[(Z)-2-[2-[6-(2,2-dimethylmorpholin-4-yl)-2-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine
SMILESC1CNCNC1.C=NCS/C=C(\N=C)c1csc(-c2ccc(N3CCOC(C)(C)C3)nc2C)n1
InChIInChI=1S/C20H25N5OS2.C4H10N2/c1-14-15(6-7-18(23-14)25-8-9-26-20(2,3)12-25)19-24-17(11-28-19)16(22-5)10-27-13-21-4;1-2-5-4-6-3-1/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3;5-6H,1-4H2/b16-10-;
InChIKeyBXXVTZFMKNHTHY-HYMQDMCPSA-N
MW501.73 g/mol
LogP4.05
Rot. Bonds7

About 1,3-diazinane;N-[[(Z)-2-[2-[6-(2,2-dimethylmorpholin-4-yl)-2-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine

1,3-diazinane;N-[[(Z)-2-[2-[6-(2,2-dimethylmorpholin-4-yl)-2-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine (PubChem CID 145104415) has the molecular formula C24H35N7OS2 and a molecular weight of 501.73 g/mol. Its IUPAC name is 1,3-diazinane;N-[[(Z)-2-[2-[6-(2,2-dimethylmorpholin-4-yl)-2-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine.

Molecular Properties

Compound Name1,3-diazinane;N-[[(Z)-2-[2-[6-(2,2-dimethylmorpholin-4-yl)-2-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine
PubChem CID145104415
Molecular FormulaC24H35N7OS2
Molecular Weight501.73 g/mol
Exact Mass501.23
IUPAC Name1,3-diazinane;N-[[(Z)-2-[2-[6-(2,2-dimethylmorpholin-4-yl)-2-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine
SMILESC1CNCNC1.C=NCS/C=C(\N=C)c1csc(-c2ccc(N3CCOC(C)(C)C3)nc2C)n1
InChIInChI=1S/C20H25N5OS2.C4H10N2/c1-14-15(6-7-18(23-14)25-8-9-26-20(2,3)12-25)19-24-17(11-28-19)16(22-5)10-27-13-21-4;1-2-5-4-6-3-1/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3;5-6H,1-4H2/b16-10-;
InChIKeyBXXVTZFMKNHTHY-HYMQDMCPSA-N
XLogP4.05
TPSA87.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.73
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diazinane;N-[[(Z)-2-[2-[6-(2,2-dimethylmorpholin-4-yl)-2-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine?
The IUPAC name of 1,3-diazinane;N-[[(Z)-2-[2-[6-(2,2-dimethylmorpholin-4-yl)-2-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine (CID 145104415) is 1,3-diazinane;N-[[(Z)-2-[2-[6-(2,2-dimethylmorpholin-4-yl)-2-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine.
What is the SMILES notation for 1,3-diazinane;N-[[(Z)-2-[2-[6-(2,2-dimethylmorpholin-4-yl)-2-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine?
The canonical SMILES for 1,3-diazinane;N-[[(Z)-2-[2-[6-(2,2-dimethylmorpholin-4-yl)-2-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine is C1CNCNC1.C=NCS/C=C(\N=C)c1csc(-c2ccc(N3CCOC(C)(C)C3)nc2C)n1.
What is the InChIKey of 1,3-diazinane;N-[[(Z)-2-[2-[6-(2,2-dimethylmorpholin-4-yl)-2-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine?
The InChIKey is BXXVTZFMKNHTHY-HYMQDMCPSA-N. The full InChI is InChI=1S/C20H25N5OS2.C4H10N2/c1-14-15(6-7-18(23-14)25-8-9-26-20(2,3)12-25)19-24-17(11-28-19)16(22-5)10-27-13-21-4;1-2-5-4-6-3-1/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3;5-6H,1-4H2/b16-10-;.
What are the key properties of 1,3-diazinane;N-[[(Z)-2-[2-[6-(2,2-dimethylmorpholin-4-yl)-2-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine?
1,3-diazinane;N-[[(Z)-2-[2-[6-(2,2-dimethylmorpholin-4-yl)-2-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine has a molecular weight of 501.73 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diazinane;N-[[(Z)-2-[2-[6-(2,2-dimethylmorpholin-4-yl)-2-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine is sourced from PubChem (CID 145104415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).