1-[5-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-4-methylpyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]ethanone

C21H21N5OS — CID 146245421

IUPAC1-[5-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-4-methylpyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]ethanone
SMILESC=C/C(=C\N(C)C)c1cccc(-c2ncc(-c3nnc(C(C)=O)s3)c(C)n2)c1
InChIInChI=1S/C21H21N5OS/c1-6-15(12-26(4)5)16-8-7-9-17(10-16)19-22-11-18(13(2)23-19)21-25-24-20(28-21)14(3)27/h6-12H,1H2,2-5H3/b15-12+
InChIKeyCREPCBQJWZPLST-NTCAYCPXSA-N
MW391.50 g/mol
LogP4.26
Rot. Bonds6

About 1-[5-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-4-methylpyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]ethanone

1-[5-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-4-methylpyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]ethanone (PubChem CID 146245421) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 1-[5-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-4-methylpyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-4-methylpyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]ethanone
PubChem CID146245421
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name1-[5-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-4-methylpyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]ethanone
SMILESC=C/C(=C\N(C)C)c1cccc(-c2ncc(-c3nnc(C(C)=O)s3)c(C)n2)c1
InChIInChI=1S/C21H21N5OS/c1-6-15(12-26(4)5)16-8-7-9-17(10-16)19-22-11-18(13(2)23-19)21-25-24-20(28-21)14(3)27/h6-12H,1H2,2-5H3/b15-12+
InChIKeyCREPCBQJWZPLST-NTCAYCPXSA-N
XLogP4.26
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoropropan-2-ol
CID 146245544
3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-(2-methyl-2H-pyrrol-4-yl)pyrimidin-4-yl]-methylamino]propanenitrile
CID 146245733
1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]piperidin-4-ol
CID 146245687
(1E)-2-[3-[3,6-dimethyl-5-[(Z)-1-methyliminobut-2-en-2-yl]-2-pyridinyl]phenyl]-N,N-dimethylbuta-1,3-dien-1-amine
CID 145086661
(1E)-N,N-dimethyl-2-(3-prop-1-en-2-ylphenyl)buta-1,3-dien-1-amine
CID 145086695
2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-(1,1-dioxothian-4-yl)-5-[(E)-C-methyl-N-(methylamino)carbonimidoyl]pyrimidin-4-amine
CID 145086933
cyclohexanol;(1E)-N,N-dimethyl-2-[3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]phenyl]buta-1,3-dien-1-amine
CID 145086848
1-N-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(2Z)-4-methyl-1-methyliminopenta-2,4-dien-2-yl]pyrimidin-4-yl]cyclobutane-1,3-diamine
CID 146245640
2-[1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]pyrrolidin-3-yl]ethanol
CID 146245600
3-(5-methyl-1,3-thiazol-2-yl)benzoic acid
CID 54594926
1-[4-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone
CID 62771012
N-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]pyrimidin-4-yl]-6-methylsulfonyl-6-azaspiro[3.4]octan-2-amine
CID 146245706

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-4-methylpyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]ethanone?
The IUPAC name of 1-[5-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-4-methylpyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]ethanone (CID 146245421) is 1-[5-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-4-methylpyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-4-methylpyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-4-methylpyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]ethanone is C=C/C(=C\N(C)C)c1cccc(-c2ncc(-c3nnc(C(C)=O)s3)c(C)n2)c1.
What is the InChIKey of 1-[5-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-4-methylpyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]ethanone?
The InChIKey is CREPCBQJWZPLST-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-6-15(12-26(4)5)16-8-7-9-17(10-16)19-22-11-18(13(2)23-19)21-25-24-20(28-21)14(3)27/h6-12H,1H2,2-5H3/b15-12+.
What are the key properties of 1-[5-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-4-methylpyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]ethanone?
1-[5-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-4-methylpyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]ethanone has a molecular weight of 391.50 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-4-methylpyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]ethanone is sourced from PubChem (CID 146245421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).