1-[4-[4-[hydroxy-[[(E)-2-(methylamino)prop-1-enyl]amino]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]hex-5-en-1-one

C19H30N4O2S — CID 142982879

IUPAC1-[4-[4-[hydroxy-[[(E)-2-(methylamino)prop-1-enyl]amino]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]hex-5-en-1-one
SMILESC=CCCCC(=O)N1CCC(c2nc(C(O)N/C=C(\C)NC)cs2)CC1
InChIInChI=1S/C19H30N4O2S/c1-4-5-6-7-17(24)23-10-8-15(9-11-23)19-22-16(13-26-19)18(25)21-12-14(2)20-3/h4,12-13,15,18,20-21,25H,1,5-11H2,2-3H3/b14-12+
InChIKeyOTOJJZLJBLBVIW-WYMLVPIESA-N
MW378.54 g/mol
LogP2.87
Rot. Bonds9

About 1-[4-[4-[hydroxy-[[(E)-2-(methylamino)prop-1-enyl]amino]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]hex-5-en-1-one

1-[4-[4-[hydroxy-[[(E)-2-(methylamino)prop-1-enyl]amino]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]hex-5-en-1-one (PubChem CID 142982879) has the molecular formula C19H30N4O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is 1-[4-[4-[hydroxy-[[(E)-2-(methylamino)prop-1-enyl]amino]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]hex-5-en-1-one.

Molecular Properties

Compound Name1-[4-[4-[hydroxy-[[(E)-2-(methylamino)prop-1-enyl]amino]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]hex-5-en-1-one
PubChem CID142982879
Molecular FormulaC19H30N4O2S
Molecular Weight378.54 g/mol
Exact Mass378.21
IUPAC Name1-[4-[4-[hydroxy-[[(E)-2-(methylamino)prop-1-enyl]amino]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]hex-5-en-1-one
SMILESC=CCCCC(=O)N1CCC(c2nc(C(O)N/C=C(\C)NC)cs2)CC1
InChIInChI=1S/C19H30N4O2S/c1-4-5-6-7-17(24)23-10-8-15(9-11-23)19-22-16(13-26-19)18(25)21-12-14(2)20-3/h4,12-13,15,18,20-21,25H,1,5-11H2,2-3H3/b14-12+
InChIKeyOTOJJZLJBLBVIW-WYMLVPIESA-N
XLogP2.87
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]pent-4-en-1-one
CID 122151843
2-(1-hex-5-enoylpiperidin-4-yl)-N-[2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209919
methyl 4-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate
CID 142983150
N-[2-(4-chlorophenyl)-4-fluorophenyl]-2-(1-hex-5-enoylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 59209724
N-propan-2-yl-4-(4-propan-2-yl-1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 53016871
N-[3-[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-oxopropyl]acetamide
CID 71931180
N-[2-(4-fluorophenyl)phenyl]-2-(1-pent-4-enoylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 59209028
1-[3-(methylamino)piperidin-1-yl]hex-5-en-1-one;dihydrochloride
CID 119493166
1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]piperidin-1-yl]pentan-1-one
CID 67156872
ethyl 2-[2-(1-prop-2-enoylpiperidin-4-yl)-1,3-thiazol-4-yl]acetate
CID 166408511
(3S)-N-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 95991014
heptane;N-(2-methylphenyl)-2-[1-(4-oxopentanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 142982967

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[hydroxy-[[(E)-2-(methylamino)prop-1-enyl]amino]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]hex-5-en-1-one?
The IUPAC name of 1-[4-[4-[hydroxy-[[(E)-2-(methylamino)prop-1-enyl]amino]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]hex-5-en-1-one (CID 142982879) is 1-[4-[4-[hydroxy-[[(E)-2-(methylamino)prop-1-enyl]amino]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]hex-5-en-1-one.
What is the SMILES notation for 1-[4-[4-[hydroxy-[[(E)-2-(methylamino)prop-1-enyl]amino]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]hex-5-en-1-one?
The canonical SMILES for 1-[4-[4-[hydroxy-[[(E)-2-(methylamino)prop-1-enyl]amino]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]hex-5-en-1-one is C=CCCCC(=O)N1CCC(c2nc(C(O)N/C=C(\C)NC)cs2)CC1.
What is the InChIKey of 1-[4-[4-[hydroxy-[[(E)-2-(methylamino)prop-1-enyl]amino]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]hex-5-en-1-one?
The InChIKey is OTOJJZLJBLBVIW-WYMLVPIESA-N. The full InChI is InChI=1S/C19H30N4O2S/c1-4-5-6-7-17(24)23-10-8-15(9-11-23)19-22-16(13-26-19)18(25)21-12-14(2)20-3/h4,12-13,15,18,20-21,25H,1,5-11H2,2-3H3/b14-12+.
What are the key properties of 1-[4-[4-[hydroxy-[[(E)-2-(methylamino)prop-1-enyl]amino]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]hex-5-en-1-one?
1-[4-[4-[hydroxy-[[(E)-2-(methylamino)prop-1-enyl]amino]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]hex-5-en-1-one has a molecular weight of 378.54 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[hydroxy-[[(E)-2-(methylamino)prop-1-enyl]amino]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]hex-5-en-1-one is sourced from PubChem (CID 142982879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).