1-[3-ethyl-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]imino-1,3-thiazol-5-yl]ethanone;1-[3-ethyl-4-methyl-2-[4-(pyrrolidine-1-carbonyl)phenyl]imino-1,3-thiazol-5-yl]ethanone

C38H49N7O3S2 — CID 68862664

IUPAC1-[3-ethyl-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]imino-1,3-thiazol-5-yl]ethanone;1-[3-ethyl-4-methyl-2-[4-(pyrrolidine-1-carbonyl)phenyl]imino-1,3-thiazol-5-yl]ethanone
SMILESCCn1c(C)c(C(C)=O)s/c1=N/c1ccc(C(=O)N2CCCC2)cc1.CCn1c(C)c(C(C)=O)s/c1=N/c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C19H26N4OS.C19H23N3O2S/c1-5-23-14(2)18(15(3)24)25-19(23)20-16-6-8-17(9-7-16)22-12-10-21(4)11-13-22;1-4-22-13(2)17(14(3)23)25-19(22)20-16-9-7-15(8-10-16)18(24)21-11-5-6-12-21/h6-9H,5,10-13H2,1-4H3;7-10H,4-6,11-12H2,1-3H3/b2*20-19+
InChIKeyAEJPLSAHZPPEQO-HQNBDFGLSA-N
MW715.99 g/mol
LogP6.61
Rot. Bonds8

About 1-[3-ethyl-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]imino-1,3-thiazol-5-yl]ethanone;1-[3-ethyl-4-methyl-2-[4-(pyrrolidine-1-carbonyl)phenyl]imino-1,3-thiazol-5-yl]ethanone

1-[3-ethyl-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]imino-1,3-thiazol-5-yl]ethanone;1-[3-ethyl-4-methyl-2-[4-(pyrrolidine-1-carbonyl)phenyl]imino-1,3-thiazol-5-yl]ethanone (PubChem CID 68862664) has the molecular formula C38H49N7O3S2 and a molecular weight of 715.99 g/mol. Its IUPAC name is 1-[3-ethyl-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]imino-1,3-thiazol-5-yl]ethanone;1-[3-ethyl-4-methyl-2-[4-(pyrrolidine-1-carbonyl)phenyl]imino-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-ethyl-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]imino-1,3-thiazol-5-yl]ethanone;1-[3-ethyl-4-methyl-2-[4-(pyrrolidine-1-carbonyl)phenyl]imino-1,3-thiazol-5-yl]ethanone
PubChem CID68862664
Molecular FormulaC38H49N7O3S2
Molecular Weight715.99 g/mol
Exact Mass715.33
IUPAC Name1-[3-ethyl-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]imino-1,3-thiazol-5-yl]ethanone;1-[3-ethyl-4-methyl-2-[4-(pyrrolidine-1-carbonyl)phenyl]imino-1,3-thiazol-5-yl]ethanone
SMILESCCn1c(C)c(C(C)=O)s/c1=N/c1ccc(C(=O)N2CCCC2)cc1.CCn1c(C)c(C(C)=O)s/c1=N/c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C19H26N4OS.C19H23N3O2S/c1-5-23-14(2)18(15(3)24)25-19(23)20-16-6-8-17(9-7-16)22-12-10-21(4)11-13-22;1-4-22-13(2)17(14(3)23)25-19(22)20-16-9-7-15(8-10-16)18(24)21-11-5-6-12-21/h6-9H,5,10-13H2,1-4H3;7-10H,4-6,11-12H2,1-3H3/b2*20-19+
InChIKeyAEJPLSAHZPPEQO-HQNBDFGLSA-N
XLogP6.61
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.99
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Analyze 1-[3-ethyl-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]imino-1,3-thiazol-5-yl]ethanone;1-[3-ethyl-4-methyl-2-[4-(pyrrolidine-1-carbonyl)phenyl]imino-1,3-thiazol-5-yl]ethanone with MolForge

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Related Compounds

1-[3-ethyl-4-methyl-2-(4-pyrrolidin-1-ylphenyl)imino-1,3-thiazol-5-yl]ethanone;hydrochloride
CID 68833067
(4-piperidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 21366931
1-[3-(2-hydroxyethyl)-2-(4-methoxyphenyl)imino-4-methyl-1,3-thiazol-5-yl]ethanone
CID 16955781
(3R)-3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 97147798
2-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperazin-1-yl]acetaldehyde
CID 174679409
(3R)-3-(cyclopropylmethyl)-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 97110078
N'-ethyl-4-(4-methylpiperazin-1-yl)benzohydrazide
CID 177376836
1-[4-[(5-acetyl-3-cyclopropyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]pyrrolidin-2-one
CID 25269442
4-(4-methylpiperazin-1-yl)benzoate
CID 86673981
(4-methylphenyl)-pyrrolidin-1-ylmethanone;propane
CID 143994279
1-[3-(2-hydroxyethyl)-4-methyl-2-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]imino-1,3-thiazol-5-yl]ethanone
CID 25271472
2-ethyl-1-[4-(4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]butan-1-one
CID 110347131

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]imino-1,3-thiazol-5-yl]ethanone;1-[3-ethyl-4-methyl-2-[4-(pyrrolidine-1-carbonyl)phenyl]imino-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[3-ethyl-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]imino-1,3-thiazol-5-yl]ethanone;1-[3-ethyl-4-methyl-2-[4-(pyrrolidine-1-carbonyl)phenyl]imino-1,3-thiazol-5-yl]ethanone (CID 68862664) is 1-[3-ethyl-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]imino-1,3-thiazol-5-yl]ethanone;1-[3-ethyl-4-methyl-2-[4-(pyrrolidine-1-carbonyl)phenyl]imino-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[3-ethyl-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]imino-1,3-thiazol-5-yl]ethanone;1-[3-ethyl-4-methyl-2-[4-(pyrrolidine-1-carbonyl)phenyl]imino-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[3-ethyl-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]imino-1,3-thiazol-5-yl]ethanone;1-[3-ethyl-4-methyl-2-[4-(pyrrolidine-1-carbonyl)phenyl]imino-1,3-thiazol-5-yl]ethanone is CCn1c(C)c(C(C)=O)s/c1=N/c1ccc(C(=O)N2CCCC2)cc1.CCn1c(C)c(C(C)=O)s/c1=N/c1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of 1-[3-ethyl-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]imino-1,3-thiazol-5-yl]ethanone;1-[3-ethyl-4-methyl-2-[4-(pyrrolidine-1-carbonyl)phenyl]imino-1,3-thiazol-5-yl]ethanone?
The InChIKey is AEJPLSAHZPPEQO-HQNBDFGLSA-N. The full InChI is InChI=1S/C19H26N4OS.C19H23N3O2S/c1-5-23-14(2)18(15(3)24)25-19(23)20-16-6-8-17(9-7-16)22-12-10-21(4)11-13-22;1-4-22-13(2)17(14(3)23)25-19(22)20-16-9-7-15(8-10-16)18(24)21-11-5-6-12-21/h6-9H,5,10-13H2,1-4H3;7-10H,4-6,11-12H2,1-3H3/b2*20-19+.
What are the key properties of 1-[3-ethyl-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]imino-1,3-thiazol-5-yl]ethanone;1-[3-ethyl-4-methyl-2-[4-(pyrrolidine-1-carbonyl)phenyl]imino-1,3-thiazol-5-yl]ethanone?
1-[3-ethyl-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]imino-1,3-thiazol-5-yl]ethanone;1-[3-ethyl-4-methyl-2-[4-(pyrrolidine-1-carbonyl)phenyl]imino-1,3-thiazol-5-yl]ethanone has a molecular weight of 715.99 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]imino-1,3-thiazol-5-yl]ethanone;1-[3-ethyl-4-methyl-2-[4-(pyrrolidine-1-carbonyl)phenyl]imino-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 68862664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).