5-[1-[(E)-3-[5-ethyl-3-(methylideneamino)-6-oxo-1H-pyridin-2-yl]-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-N-methyl-1,3-thiazole-2-carboxamide

C22H27N5O2S — CID 175613388

IUPAC5-[1-[(E)-3-[5-ethyl-3-(methylideneamino)-6-oxo-1H-pyridin-2-yl]-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-N-methyl-1,3-thiazole-2-carboxamide
SMILESC=Nc1cc(CC)c(=O)[nH]c1/C=C(\C)CN1CC=C(c2cnc(C(=O)NC)s2)CC1
InChIInChI=1S/C22H27N5O2S/c1-5-15-11-17(23-3)18(26-20(15)28)10-14(2)13-27-8-6-16(7-9-27)19-12-25-22(30-19)21(29)24-4/h6,10-12H,3,5,7-9,13H2,1-2,4H3,(H,24,29)(H,26,28)/b14-10+
InChIKeyXSVWHVCGWMRVNJ-GXDHUFHOSA-N
MW425.56 g/mol
LogP3.28
Rot. Bonds7

About 5-[1-[(E)-3-[5-ethyl-3-(methylideneamino)-6-oxo-1H-pyridin-2-yl]-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-N-methyl-1,3-thiazole-2-carboxamide

5-[1-[(E)-3-[5-ethyl-3-(methylideneamino)-6-oxo-1H-pyridin-2-yl]-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-N-methyl-1,3-thiazole-2-carboxamide (PubChem CID 175613388) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 5-[1-[(E)-3-[5-ethyl-3-(methylideneamino)-6-oxo-1H-pyridin-2-yl]-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-N-methyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-[1-[(E)-3-[5-ethyl-3-(methylideneamino)-6-oxo-1H-pyridin-2-yl]-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-N-methyl-1,3-thiazole-2-carboxamide
PubChem CID175613388
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name5-[1-[(E)-3-[5-ethyl-3-(methylideneamino)-6-oxo-1H-pyridin-2-yl]-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-N-methyl-1,3-thiazole-2-carboxamide
SMILESC=Nc1cc(CC)c(=O)[nH]c1/C=C(\C)CN1CC=C(c2cnc(C(=O)NC)s2)CC1
InChIInChI=1S/C22H27N5O2S/c1-5-15-11-17(23-3)18(26-20(15)28)10-14(2)13-27-8-6-16(7-9-27)19-12-25-22(30-19)21(29)24-4/h6,10-12H,3,5,7-9,13H2,1-2,4H3,(H,24,29)(H,26,28)/b14-10+
InChIKeyXSVWHVCGWMRVNJ-GXDHUFHOSA-N
XLogP3.28
TPSA90.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3E)-1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one
CID 138666945
1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
CID 138666946
7-[5-[(4,6-difluorocyclohexa-1,3-dien-1-yl)methyl]-1,3-thiazol-2-yl]-N-ethyl-9-methyl-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-4-carboxamide
CID 144241218
(3Z,4Z)-4-[1-fluoro-2-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]buta-2,3-dienylidene]-3-[1-(2-methyl-1,3-thiazol-5-yl)ethylidene]pyrrolidin-2-one
CID 176529019
US20240228490, Example 46
CID 172056525
3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]prop-2-enamide
CID 71994810
2-[3-(2-Tert-butyl-1,3-thiazol-5-yl)prop-2-enoylamino]-3-methylbutanamide
CID 71994826
2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide
CID 75407932
(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]prop-2-enamide
CID 75407935
N-cyclopentyl-1-[2-[2-(5-methyl-1,3-thiazol-2-yl)ethylamino]-2-oxoethyl]-6-oxopyridine-3-carboxamide
CID 92632244
N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-(2-oxo-2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 92634473
1-[2-(cyclohexylamino)-2-oxoethyl]-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-6-oxopyridine-3-carboxamide
CID 92634545

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(E)-3-[5-ethyl-3-(methylideneamino)-6-oxo-1H-pyridin-2-yl]-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-N-methyl-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-[1-[(E)-3-[5-ethyl-3-(methylideneamino)-6-oxo-1H-pyridin-2-yl]-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-N-methyl-1,3-thiazole-2-carboxamide (CID 175613388) is 5-[1-[(E)-3-[5-ethyl-3-(methylideneamino)-6-oxo-1H-pyridin-2-yl]-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-N-methyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-[1-[(E)-3-[5-ethyl-3-(methylideneamino)-6-oxo-1H-pyridin-2-yl]-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-N-methyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-[1-[(E)-3-[5-ethyl-3-(methylideneamino)-6-oxo-1H-pyridin-2-yl]-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-N-methyl-1,3-thiazole-2-carboxamide is C=Nc1cc(CC)c(=O)[nH]c1/C=C(\C)CN1CC=C(c2cnc(C(=O)NC)s2)CC1.
What is the InChIKey of 5-[1-[(E)-3-[5-ethyl-3-(methylideneamino)-6-oxo-1H-pyridin-2-yl]-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-N-methyl-1,3-thiazole-2-carboxamide?
The InChIKey is XSVWHVCGWMRVNJ-GXDHUFHOSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-5-15-11-17(23-3)18(26-20(15)28)10-14(2)13-27-8-6-16(7-9-27)19-12-25-22(30-19)21(29)24-4/h6,10-12H,3,5,7-9,13H2,1-2,4H3,(H,24,29)(H,26,28)/b14-10+.
What are the key properties of 5-[1-[(E)-3-[5-ethyl-3-(methylideneamino)-6-oxo-1H-pyridin-2-yl]-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-N-methyl-1,3-thiazole-2-carboxamide?
5-[1-[(E)-3-[5-ethyl-3-(methylideneamino)-6-oxo-1H-pyridin-2-yl]-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-N-methyl-1,3-thiazole-2-carboxamide has a molecular weight of 425.56 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(E)-3-[5-ethyl-3-(methylideneamino)-6-oxo-1H-pyridin-2-yl]-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-N-methyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 175613388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).