cyclohexyl N-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamate

C23H32N4O2S — CID 90195704

IUPACcyclohexyl N-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamate
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(NC(=O)OC3CCCCC3)cs2)cc1C
InChIInChI=1S/C23H32N4O2S/c1-5-27(4)15-24-20-12-16(2)18(11-17(20)3)13-22-25-21(14-30-22)26-23(28)29-19-9-7-6-8-10-19/h11-12,14-15,19H,5-10,13H2,1-4H3,(H,26,28)/b24-15+
InChIKeyKBFQSAXTPNDXAL-BUVRLJJBSA-N
MW428.60 g/mol
LogP5.84
Rot. Bonds7

About cyclohexyl N-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamate

cyclohexyl N-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamate (PubChem CID 90195704) has the molecular formula C23H32N4O2S and a molecular weight of 428.60 g/mol. Its IUPAC name is cyclohexyl N-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamate.

Molecular Properties

Compound Namecyclohexyl N-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamate
PubChem CID90195704
Molecular FormulaC23H32N4O2S
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC Namecyclohexyl N-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamate
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(NC(=O)OC3CCCCC3)cs2)cc1C
InChIInChI=1S/C23H32N4O2S/c1-5-27(4)15-24-20-12-16(2)18(11-17(20)3)13-22-25-21(14-30-22)26-23(28)29-19-9-7-6-8-10-19/h11-12,14-15,19H,5-10,13H2,1-4H3,(H,26,28)/b24-15+
InChIKeyKBFQSAXTPNDXAL-BUVRLJJBSA-N
XLogP5.84
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl N-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamate?
The IUPAC name of cyclohexyl N-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamate (CID 90195704) is cyclohexyl N-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamate.
What is the SMILES notation for cyclohexyl N-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamate?
The canonical SMILES for cyclohexyl N-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamate is CCN(C)/C=N/c1cc(C)c(Cc2nc(NC(=O)OC3CCCCC3)cs2)cc1C.
What is the InChIKey of cyclohexyl N-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamate?
The InChIKey is KBFQSAXTPNDXAL-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H32N4O2S/c1-5-27(4)15-24-20-12-16(2)18(11-17(20)3)13-22-25-21(14-30-22)26-23(28)29-19-9-7-6-8-10-19/h11-12,14-15,19H,5-10,13H2,1-4H3,(H,26,28)/b24-15+.
What are the key properties of cyclohexyl N-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamate?
cyclohexyl N-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamate has a molecular weight of 428.60 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl N-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamate is sourced from PubChem (CID 90195704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).