N-[4-hydroxy-3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide

C18H20N4O3S — CID 166408639

IUPACN-[4-hydroxy-3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)N2CCCN(c3nccs3)CC2)c1
InChIInChI=1S/C18H20N4O3S/c1-2-16(24)20-13-4-5-15(23)14(12-13)17(25)21-7-3-8-22(10-9-21)18-19-6-11-26-18/h2,4-6,11-12,23H,1,3,7-10H2,(H,20,24)
InChIKeyHVXTUIFAXQPHJZ-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.33
Rot. Bonds4

About N-[4-hydroxy-3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide

N-[4-hydroxy-3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 166408639) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is N-[4-hydroxy-3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
PubChem CID166408639
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC NameN-[4-hydroxy-3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)N2CCCN(c3nccs3)CC2)c1
InChIInChI=1S/C18H20N4O3S/c1-2-16(24)20-13-4-5-15(23)14(12-13)17(25)21-7-3-8-22(10-9-21)18-19-6-11-26-18/h2,4-6,11-12,23H,1,3,7-10H2,(H,20,24)
InChIKeyHVXTUIFAXQPHJZ-UHFFFAOYSA-N
XLogP2.33
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5-bromo-2-hydroxyphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 41433639
N-[4-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166408632
(2-hydroxy-4-methylphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 29031368
(2,6-dihydroxyphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 103748970
(3-hydrazinyl-4-pyridinyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 105071524
(4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 56820106
N-[4-hydroxy-3-(1-oxo-2,9-diazaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide
CID 166415889
(3,4-dimethylphenyl)-[2-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanone
CID 48504601
N-[4-hydroxy-3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 166412625
(1-methylindol-4-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 71880141
N-[3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide
CID 166412447
N-[4-hydroxy-3-[3-(2-methyl-1,3-dioxolan-2-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166408692

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-hydroxy-3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide (CID 166408639) is N-[4-hydroxy-3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-hydroxy-3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-hydroxy-3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(O)c(C(=O)N2CCCN(c3nccs3)CC2)c1.
What is the InChIKey of N-[4-hydroxy-3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is HVXTUIFAXQPHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-2-16(24)20-13-4-5-15(23)14(12-13)17(25)21-7-3-8-22(10-9-21)18-19-6-11-26-18/h2,4-6,11-12,23H,1,3,7-10H2,(H,20,24).
What are the key properties of N-[4-hydroxy-3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide?
N-[4-hydroxy-3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 372.45 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166408639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).