4-ethenyl-2-(1-methylpiperidin-4-yl)sulfanylpyridine;prop-1-en-2-yl N-methyl-2-(methylamino)quinazoline-7-carboximidothioate

C27H34N6S2 — CID 142583588

IUPAC4-ethenyl-2-(1-methylpiperidin-4-yl)sulfanylpyridine;prop-1-en-2-yl N-methyl-2-(methylamino)quinazoline-7-carboximidothioate
SMILESC=C(C)S/C(=N\C)c1ccc2cnc(NC)nc2c1.C=Cc1ccnc(SC2CCN(C)CC2)c1
InChIInChI=1S/C14H16N4S.C13H18N2S/c1-9(2)19-13(15-3)10-5-6-11-8-17-14(16-4)18-12(11)7-10;1-3-11-4-7-14-13(10-11)16-12-5-8-15(2)9-6-12/h5-8H,1H2,2-4H3,(H,16,17,18);3-4,7,10,12H,1,5-6,8-9H2,2H3/b15-13-;
InChIKeyAKECBAZTUNSKPC-ZDCVYKBASA-N
MW506.75 g/mol
LogP6.23
Rot. Bonds6

About 4-ethenyl-2-(1-methylpiperidin-4-yl)sulfanylpyridine;prop-1-en-2-yl N-methyl-2-(methylamino)quinazoline-7-carboximidothioate

4-ethenyl-2-(1-methylpiperidin-4-yl)sulfanylpyridine;prop-1-en-2-yl N-methyl-2-(methylamino)quinazoline-7-carboximidothioate (PubChem CID 142583588) has the molecular formula C27H34N6S2 and a molecular weight of 506.75 g/mol. Its IUPAC name is 4-ethenyl-2-(1-methylpiperidin-4-yl)sulfanylpyridine;prop-1-en-2-yl N-methyl-2-(methylamino)quinazoline-7-carboximidothioate.

Molecular Properties

Compound Name4-ethenyl-2-(1-methylpiperidin-4-yl)sulfanylpyridine;prop-1-en-2-yl N-methyl-2-(methylamino)quinazoline-7-carboximidothioate
PubChem CID142583588
Molecular FormulaC27H34N6S2
Molecular Weight506.75 g/mol
Exact Mass506.23
IUPAC Name4-ethenyl-2-(1-methylpiperidin-4-yl)sulfanylpyridine;prop-1-en-2-yl N-methyl-2-(methylamino)quinazoline-7-carboximidothioate
SMILESC=C(C)S/C(=N\C)c1ccc2cnc(NC)nc2c1.C=Cc1ccnc(SC2CCN(C)CC2)c1
InChIInChI=1S/C14H16N4S.C13H18N2S/c1-9(2)19-13(15-3)10-5-6-11-8-17-14(16-4)18-12(11)7-10;1-3-11-4-7-14-13(10-11)16-12-5-8-15(2)9-6-12/h5-8H,1H2,2-4H3,(H,16,17,18);3-4,7,10,12H,1,5-6,8-9H2,2H3/b15-13-;
InChIKeyAKECBAZTUNSKPC-ZDCVYKBASA-N
XLogP6.23
TPSA66.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.75
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxylic acid
CID 138591006
1-[2-(1-methylpiperidin-4-yl)sulfanyl-4-pyridinyl]-2-[2-(1,3-thiazol-5-yl)-1,6-naphthyridin-7-yl]ethanone
CID 159348994
(E)-N-[7-[(E)-C-ethenyl-N-[(Z)-1-[(1-methylpiperidin-4-yl)amino]prop-1-enyl]carbonimidoyl]quinazolin-2-yl]-2-methanimidoylbut-2-enamide
CID 142584141
7-[(Z)-1-[(E)-but-1-enoxy]prop-1-enyl]-N-methylquinazolin-2-amine;2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine-4-carbaldehyde
CID 142584070
N-methyl-7-[(2E,5E)-5-methylocta-2,5-dien-3-yl]quinazolin-2-amine
CID 142584876
1-[2-(1-methylpiperidin-4-yl)sulfanyl-4-pyridinyl]-2-[3-(1-methyltriazol-4-yl)-1,7-naphthyridin-6-yl]ethanone
CID 148801769
4-[[7-[(1-methylpiperidin-4-yl)amino]quinazolin-2-yl]amino]-N-propan-2-ylbenzamide
CID 67101940
1-[3-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate
CID 145392125
2-N-methyl-4-N-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidine-2,4-diamine
CID 114516993
5-ethenyl-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide
CID 155919871
7-bromo-N-methylquinazolin-2-amine
CID 118107797
2-N-methylquinazoline-2,7-diamine
CID 163482981

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-2-(1-methylpiperidin-4-yl)sulfanylpyridine;prop-1-en-2-yl N-methyl-2-(methylamino)quinazoline-7-carboximidothioate?
The IUPAC name of 4-ethenyl-2-(1-methylpiperidin-4-yl)sulfanylpyridine;prop-1-en-2-yl N-methyl-2-(methylamino)quinazoline-7-carboximidothioate (CID 142583588) is 4-ethenyl-2-(1-methylpiperidin-4-yl)sulfanylpyridine;prop-1-en-2-yl N-methyl-2-(methylamino)quinazoline-7-carboximidothioate.
What is the SMILES notation for 4-ethenyl-2-(1-methylpiperidin-4-yl)sulfanylpyridine;prop-1-en-2-yl N-methyl-2-(methylamino)quinazoline-7-carboximidothioate?
The canonical SMILES for 4-ethenyl-2-(1-methylpiperidin-4-yl)sulfanylpyridine;prop-1-en-2-yl N-methyl-2-(methylamino)quinazoline-7-carboximidothioate is C=C(C)S/C(=N\C)c1ccc2cnc(NC)nc2c1.C=Cc1ccnc(SC2CCN(C)CC2)c1.
What is the InChIKey of 4-ethenyl-2-(1-methylpiperidin-4-yl)sulfanylpyridine;prop-1-en-2-yl N-methyl-2-(methylamino)quinazoline-7-carboximidothioate?
The InChIKey is AKECBAZTUNSKPC-ZDCVYKBASA-N. The full InChI is InChI=1S/C14H16N4S.C13H18N2S/c1-9(2)19-13(15-3)10-5-6-11-8-17-14(16-4)18-12(11)7-10;1-3-11-4-7-14-13(10-11)16-12-5-8-15(2)9-6-12/h5-8H,1H2,2-4H3,(H,16,17,18);3-4,7,10,12H,1,5-6,8-9H2,2H3/b15-13-;.
What are the key properties of 4-ethenyl-2-(1-methylpiperidin-4-yl)sulfanylpyridine;prop-1-en-2-yl N-methyl-2-(methylamino)quinazoline-7-carboximidothioate?
4-ethenyl-2-(1-methylpiperidin-4-yl)sulfanylpyridine;prop-1-en-2-yl N-methyl-2-(methylamino)quinazoline-7-carboximidothioate has a molecular weight of 506.75 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-2-(1-methylpiperidin-4-yl)sulfanylpyridine;prop-1-en-2-yl N-methyl-2-(methylamino)quinazoline-7-carboximidothioate is sourced from PubChem (CID 142583588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).