6-methyl-5-[4-[(Z)-1-(methylideneamino)-2-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methylsulfanyl]ethenyl]-1,3-thiazol-2-yl]-1H-pyridin-2-one;oxolane

C21H28N6O2S2 — CID 145105137

IUPAC6-methyl-5-[4-[(Z)-1-(methylideneamino)-2-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methylsulfanyl]ethenyl]-1,3-thiazol-2-yl]-1H-pyridin-2-one;oxolane
SMILESC1CCOC1.C=N/C(=C\SCNC1=NCCCN1)c1csc(-c2ccc(=O)[nH]c2C)n1
InChIInChI=1S/C17H20N6OS2.C4H8O/c1-11-12(4-5-15(24)22-11)16-23-14(9-26-16)13(18-2)8-25-10-21-17-19-6-3-7-20-17;1-2-4-5-3-1/h4-5,8-9H,2-3,6-7,10H2,1H3,(H,22,24)(H2,19,20,21);1-4H2/b13-8-;
InChIKeyREXGJSBOTAVUGA-MGAWDJABSA-N
MW460.63 g/mol
LogP3.23
Rot. Bonds6

About 6-methyl-5-[4-[(Z)-1-(methylideneamino)-2-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methylsulfanyl]ethenyl]-1,3-thiazol-2-yl]-1H-pyridin-2-one;oxolane

6-methyl-5-[4-[(Z)-1-(methylideneamino)-2-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methylsulfanyl]ethenyl]-1,3-thiazol-2-yl]-1H-pyridin-2-one;oxolane (PubChem CID 145105137) has the molecular formula C21H28N6O2S2 and a molecular weight of 460.63 g/mol. Its IUPAC name is 6-methyl-5-[4-[(Z)-1-(methylideneamino)-2-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methylsulfanyl]ethenyl]-1,3-thiazol-2-yl]-1H-pyridin-2-one;oxolane.

Molecular Properties

Compound Name6-methyl-5-[4-[(Z)-1-(methylideneamino)-2-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methylsulfanyl]ethenyl]-1,3-thiazol-2-yl]-1H-pyridin-2-one;oxolane
PubChem CID145105137
Molecular FormulaC21H28N6O2S2
Molecular Weight460.63 g/mol
Exact Mass460.17
IUPAC Name6-methyl-5-[4-[(Z)-1-(methylideneamino)-2-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methylsulfanyl]ethenyl]-1,3-thiazol-2-yl]-1H-pyridin-2-one;oxolane
SMILESC1CCOC1.C=N/C(=C\SCNC1=NCCCN1)c1csc(-c2ccc(=O)[nH]c2C)n1
InChIInChI=1S/C17H20N6OS2.C4H8O/c1-11-12(4-5-15(24)22-11)16-23-14(9-26-16)13(18-2)8-25-10-21-17-19-6-3-7-20-17;1-2-4-5-3-1/h4-5,8-9H,2-3,6-7,10H2,1H3,(H,22,24)(H2,19,20,21);1-4H2/b13-8-;
InChIKeyREXGJSBOTAVUGA-MGAWDJABSA-N
XLogP3.23
TPSA103.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-methyl-5-[4-[(Z)-1-(methylideneamino)-2-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methylsulfanyl]ethenyl]-1,3-thiazol-2-yl]-1H-pyridin-2-one;oxolane with MolForge

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Related Compounds

N-[[(Z)-2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 145104675
N-[[(Z)-2-(methylideneamino)-2-[2-(2-propylpyrimidin-5-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 145105124
N-[[(Z)-2-(methylideneamino)-2-[2-(1-propylpyrazol-4-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 145104731
N-[[(Z)-2-[6-[furan-2-ylmethyl(methyl)amino]-2-pyridinyl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 145104363
4-[(Z)-1-(methylideneamino)-2-[(2-methyl-3-pyridinyl)methylsulfanyl]ethenyl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine
CID 145104358
N-[[(Z)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-pyridinyl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 145104938
N-[[(Z)-2-cyclohexyl-2-(methylideneamino)ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 145105022
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
1,3-diazinane;N-[[(Z)-2-[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine
CID 145104350
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 119112962
N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119139524
2,6-dimethyl-4-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenol
CID 110927318

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[4-[(Z)-1-(methylideneamino)-2-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methylsulfanyl]ethenyl]-1,3-thiazol-2-yl]-1H-pyridin-2-one;oxolane?
The IUPAC name of 6-methyl-5-[4-[(Z)-1-(methylideneamino)-2-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methylsulfanyl]ethenyl]-1,3-thiazol-2-yl]-1H-pyridin-2-one;oxolane (CID 145105137) is 6-methyl-5-[4-[(Z)-1-(methylideneamino)-2-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methylsulfanyl]ethenyl]-1,3-thiazol-2-yl]-1H-pyridin-2-one;oxolane.
What is the SMILES notation for 6-methyl-5-[4-[(Z)-1-(methylideneamino)-2-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methylsulfanyl]ethenyl]-1,3-thiazol-2-yl]-1H-pyridin-2-one;oxolane?
The canonical SMILES for 6-methyl-5-[4-[(Z)-1-(methylideneamino)-2-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methylsulfanyl]ethenyl]-1,3-thiazol-2-yl]-1H-pyridin-2-one;oxolane is C1CCOC1.C=N/C(=C\SCNC1=NCCCN1)c1csc(-c2ccc(=O)[nH]c2C)n1.
What is the InChIKey of 6-methyl-5-[4-[(Z)-1-(methylideneamino)-2-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methylsulfanyl]ethenyl]-1,3-thiazol-2-yl]-1H-pyridin-2-one;oxolane?
The InChIKey is REXGJSBOTAVUGA-MGAWDJABSA-N. The full InChI is InChI=1S/C17H20N6OS2.C4H8O/c1-11-12(4-5-15(24)22-11)16-23-14(9-26-16)13(18-2)8-25-10-21-17-19-6-3-7-20-17;1-2-4-5-3-1/h4-5,8-9H,2-3,6-7,10H2,1H3,(H,22,24)(H2,19,20,21);1-4H2/b13-8-;.
What are the key properties of 6-methyl-5-[4-[(Z)-1-(methylideneamino)-2-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methylsulfanyl]ethenyl]-1,3-thiazol-2-yl]-1H-pyridin-2-one;oxolane?
6-methyl-5-[4-[(Z)-1-(methylideneamino)-2-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methylsulfanyl]ethenyl]-1,3-thiazol-2-yl]-1H-pyridin-2-one;oxolane has a molecular weight of 460.63 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[4-[(Z)-1-(methylideneamino)-2-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methylsulfanyl]ethenyl]-1,3-thiazol-2-yl]-1H-pyridin-2-one;oxolane is sourced from PubChem (CID 145105137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).