(Z)-3-(methylideneamino)-N-[[5-methyl-4-(1-oxo-1,4-thiazinane-4-carbonyl)pyrazol-1-yl]methyl]but-2-enamide

C15H21N5O3S — CID 145287123

IUPAC(Z)-3-(methylideneamino)-N-[[5-methyl-4-(1-oxo-1,4-thiazinane-4-carbonyl)pyrazol-1-yl]methyl]but-2-enamide
SMILESC=N/C(C)=C\C(=O)NCn1ncc(C(=O)N2CCS(=O)CC2)c1C
InChIInChI=1S/C15H21N5O3S/c1-11(16-3)8-14(21)17-10-20-12(2)13(9-18-20)15(22)19-4-6-24(23)7-5-19/h8-9H,3-7,10H2,1-2H3,(H,17,21)/b11-8-
InChIKeyULCGMJWNFAOZSB-FLIBITNWSA-N
MW351.43 g/mol
LogP0.07
Rot. Bonds5

About (Z)-3-(methylideneamino)-N-[[5-methyl-4-(1-oxo-1,4-thiazinane-4-carbonyl)pyrazol-1-yl]methyl]but-2-enamide

(Z)-3-(methylideneamino)-N-[[5-methyl-4-(1-oxo-1,4-thiazinane-4-carbonyl)pyrazol-1-yl]methyl]but-2-enamide (PubChem CID 145287123) has the molecular formula C15H21N5O3S and a molecular weight of 351.43 g/mol. Its IUPAC name is (Z)-3-(methylideneamino)-N-[[5-methyl-4-(1-oxo-1,4-thiazinane-4-carbonyl)pyrazol-1-yl]methyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-3-(methylideneamino)-N-[[5-methyl-4-(1-oxo-1,4-thiazinane-4-carbonyl)pyrazol-1-yl]methyl]but-2-enamide
PubChem CID145287123
Molecular FormulaC15H21N5O3S
Molecular Weight351.43 g/mol
Exact Mass351.14
IUPAC Name(Z)-3-(methylideneamino)-N-[[5-methyl-4-(1-oxo-1,4-thiazinane-4-carbonyl)pyrazol-1-yl]methyl]but-2-enamide
SMILESC=N/C(C)=C\C(=O)NCn1ncc(C(=O)N2CCS(=O)CC2)c1C
InChIInChI=1S/C15H21N5O3S/c1-11(16-3)8-14(21)17-10-20-12(2)13(9-18-20)15(22)19-4-6-24(23)7-5-19/h8-9H,3-7,10H2,1-2H3,(H,17,21)/b11-8-
InChIKeyULCGMJWNFAOZSB-FLIBITNWSA-N
XLogP0.07
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-(methylideneamino)-N-[[5-methyl-4-(1-oxo-1,4-thiazinane-4-carbonyl)pyrazol-1-yl]methyl]but-2-enamide with MolForge

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Related Compounds

N-ethyl-5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-N-propylpyrazole-4-carboxamide
CID 137049040
2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 137049092
N,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-N-propylpyrazole-4-carboxamide
CID 137049118
5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-N,N-dipropylpyrazole-4-carboxamide
CID 137049119
N,N-diethyl-5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazole-4-carboxamide
CID 137049219
N-ethyl-N,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazole-4-carboxamide
CID 137049245
N-[2-(isobutylsulfonyl)ethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
CID 77081118
N-[2-[[1-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 143614615
1,5-dimethyl-N-(3-sulfamoylpropyl)pyrazole-4-carboxamide
CID 61131505
1-(3-aminopropyl)-5-methyl-N-(2-methylsulfonylethyl)pyrazole-4-carboxamide
CID 61800872
1-(3-aminopropyl)-5-methyl-N-(3-methylsulfonylpropyl)pyrazole-4-carboxamide
CID 61801668
[1-(3-Aminopropyl)-5-methylpyrazol-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 61801855

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(methylideneamino)-N-[[5-methyl-4-(1-oxo-1,4-thiazinane-4-carbonyl)pyrazol-1-yl]methyl]but-2-enamide?
The IUPAC name of (Z)-3-(methylideneamino)-N-[[5-methyl-4-(1-oxo-1,4-thiazinane-4-carbonyl)pyrazol-1-yl]methyl]but-2-enamide (CID 145287123) is (Z)-3-(methylideneamino)-N-[[5-methyl-4-(1-oxo-1,4-thiazinane-4-carbonyl)pyrazol-1-yl]methyl]but-2-enamide.
What is the SMILES notation for (Z)-3-(methylideneamino)-N-[[5-methyl-4-(1-oxo-1,4-thiazinane-4-carbonyl)pyrazol-1-yl]methyl]but-2-enamide?
The canonical SMILES for (Z)-3-(methylideneamino)-N-[[5-methyl-4-(1-oxo-1,4-thiazinane-4-carbonyl)pyrazol-1-yl]methyl]but-2-enamide is C=N/C(C)=C\C(=O)NCn1ncc(C(=O)N2CCS(=O)CC2)c1C.
What is the InChIKey of (Z)-3-(methylideneamino)-N-[[5-methyl-4-(1-oxo-1,4-thiazinane-4-carbonyl)pyrazol-1-yl]methyl]but-2-enamide?
The InChIKey is ULCGMJWNFAOZSB-FLIBITNWSA-N. The full InChI is InChI=1S/C15H21N5O3S/c1-11(16-3)8-14(21)17-10-20-12(2)13(9-18-20)15(22)19-4-6-24(23)7-5-19/h8-9H,3-7,10H2,1-2H3,(H,17,21)/b11-8-.
What are the key properties of (Z)-3-(methylideneamino)-N-[[5-methyl-4-(1-oxo-1,4-thiazinane-4-carbonyl)pyrazol-1-yl]methyl]but-2-enamide?
(Z)-3-(methylideneamino)-N-[[5-methyl-4-(1-oxo-1,4-thiazinane-4-carbonyl)pyrazol-1-yl]methyl]but-2-enamide has a molecular weight of 351.43 g/mol, XLogP of 0.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(methylideneamino)-N-[[5-methyl-4-(1-oxo-1,4-thiazinane-4-carbonyl)pyrazol-1-yl]methyl]but-2-enamide is sourced from PubChem (CID 145287123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).