N-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-3-methyl-5-thiomorpholin-4-ylbenzamide

C22H28N6O2S — CID 143628391

IUPACN-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-3-methyl-5-thiomorpholin-4-ylbenzamide
SMILESCC(=O)/C(N)=C/N(N)c1cc(NC(=O)c2cc(C)cc(N3CCSCC3)c2)cnc1C
InChIInChI=1S/C22H28N6O2S/c1-14-8-17(10-19(9-14)27-4-6-31-7-5-27)22(30)26-18-11-21(15(2)25-12-18)28(24)13-20(23)16(3)29/h8-13H,4-7,23-24H2,1-3H3,(H,26,30)/b20-13-
InChIKeyGHOUKUFLZVPLPM-MOSHPQCFSA-N
MW440.57 g/mol
LogP2.57
Rot. Bonds6

About N-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-3-methyl-5-thiomorpholin-4-ylbenzamide

N-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-3-methyl-5-thiomorpholin-4-ylbenzamide (PubChem CID 143628391) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-3-methyl-5-thiomorpholin-4-ylbenzamide.

Molecular Properties

Compound NameN-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-3-methyl-5-thiomorpholin-4-ylbenzamide
PubChem CID143628391
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC NameN-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-3-methyl-5-thiomorpholin-4-ylbenzamide
SMILESCC(=O)/C(N)=C/N(N)c1cc(NC(=O)c2cc(C)cc(N3CCSCC3)c2)cnc1C
InChIInChI=1S/C22H28N6O2S/c1-14-8-17(10-19(9-14)27-4-6-31-7-5-27)22(30)26-18-11-21(15(2)25-12-18)28(24)13-20(23)16(3)29/h8-13H,4-7,23-24H2,1-3H3,(H,26,30)/b20-13-
InChIKeyGHOUKUFLZVPLPM-MOSHPQCFSA-N
XLogP2.57
TPSA117.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-amino-4-[amino-[5-[3-[difluoro(phosphanyl)methyl]-5-morpholin-4-ylphenyl]-2-methyl-3-pyridinyl]amino]but-3-en-2-one;2,2-dimethylpropane;formamide
CID 143628397
N-[5-[[2-(2-acetamido-1,3-thiazol-5-yl)-2-iminoethyl]-aminoamino]-6-methyl-3-pyridinyl]-3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)benzamide
CID 136650981
N-[3-[amino-[(Z)-2-(methylamino)-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
CID 162600455
3-methyl-5-piperazin-1-yl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide
CID 123584307
3-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-5-tert-butylbenzonitrile;formaldehyde
CID 143628530
N-[5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-6-methyl-3-pyridinyl]-3-(4-ethylpiperazin-1-yl)-5-(1-fluoroethenoxy)benzamide
CID 91409938
1-[5-[(3-cyano-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]-N,N-dimethyltriazole-4-carboxamide
CID 24936429
3-methyl-N-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 113014298
N-[5-[4-(3,5-dimethylphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 3537697
3-methyl-N-(2-piperidin-1-ylpyrimidin-5-yl)benzamide
CID 122298426
4-methyl-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53014756
3-fluoro-N-[5-[4-(methoxymethyl)triazol-1-yl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide
CID 24937200

Frequently Asked Questions

What is the IUPAC name of N-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-3-methyl-5-thiomorpholin-4-ylbenzamide?
The IUPAC name of N-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-3-methyl-5-thiomorpholin-4-ylbenzamide (CID 143628391) is N-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-3-methyl-5-thiomorpholin-4-ylbenzamide.
What is the SMILES notation for N-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-3-methyl-5-thiomorpholin-4-ylbenzamide?
The canonical SMILES for N-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-3-methyl-5-thiomorpholin-4-ylbenzamide is CC(=O)/C(N)=C/N(N)c1cc(NC(=O)c2cc(C)cc(N3CCSCC3)c2)cnc1C.
What is the InChIKey of N-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-3-methyl-5-thiomorpholin-4-ylbenzamide?
The InChIKey is GHOUKUFLZVPLPM-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-14-8-17(10-19(9-14)27-4-6-31-7-5-27)22(30)26-18-11-21(15(2)25-12-18)28(24)13-20(23)16(3)29/h8-13H,4-7,23-24H2,1-3H3,(H,26,30)/b20-13-.
What are the key properties of N-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-3-methyl-5-thiomorpholin-4-ylbenzamide?
N-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-3-methyl-5-thiomorpholin-4-ylbenzamide has a molecular weight of 440.57 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-3-methyl-5-thiomorpholin-4-ylbenzamide is sourced from PubChem (CID 143628391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).