4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-sulfanylideneethoxy]cyclohexyl]amino]-2-methylbenzonitrile

C30H40N4OS — CID 58118319

IUPAC4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-sulfanylideneethoxy]cyclohexyl]amino]-2-methylbenzonitrile
SMILESCc1cc(NC2CCC(OCC(=S)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)CC2)ccc1C#N
InChIInChI=1S/C30H40N4OS/c1-22-19-26(8-5-23(22)20-31)32-25-9-13-28(14-10-25)35-21-29(36)34-17-15-33(16-18-34)27-11-6-24(7-12-27)30(2,3)4/h5-8,11-12,19,25,28,32H,9-10,13-18,21H2,1-4H3
InChIKeyZMTVWVGWSZMBNJ-UHFFFAOYSA-N
MW504.74 g/mol
LogP6.05
Rot. Bonds6

About 4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-sulfanylideneethoxy]cyclohexyl]amino]-2-methylbenzonitrile

4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-sulfanylideneethoxy]cyclohexyl]amino]-2-methylbenzonitrile (PubChem CID 58118319) has the molecular formula C30H40N4OS and a molecular weight of 504.74 g/mol. Its IUPAC name is 4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-sulfanylideneethoxy]cyclohexyl]amino]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-sulfanylideneethoxy]cyclohexyl]amino]-2-methylbenzonitrile
PubChem CID58118319
Molecular FormulaC30H40N4OS
Molecular Weight504.74 g/mol
Exact Mass504.29
IUPAC Name4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-sulfanylideneethoxy]cyclohexyl]amino]-2-methylbenzonitrile
SMILESCc1cc(NC2CCC(OCC(=S)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)CC2)ccc1C#N
InChIInChI=1S/C30H40N4OS/c1-22-19-26(8-5-23(22)20-31)32-25-9-13-28(14-10-25)35-21-29(36)34-17-15-33(16-18-34)27-11-6-24(7-12-27)30(2,3)4/h5-8,11-12,19,25,28,32H,9-10,13-18,21H2,1-4H3
InChIKeyZMTVWVGWSZMBNJ-UHFFFAOYSA-N
XLogP6.05
TPSA51.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.74
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-sulfanylideneethoxy]cyclohexyl]amino]-2-methylbenzonitrile?
The IUPAC name of 4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-sulfanylideneethoxy]cyclohexyl]amino]-2-methylbenzonitrile (CID 58118319) is 4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-sulfanylideneethoxy]cyclohexyl]amino]-2-methylbenzonitrile.
What is the SMILES notation for 4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-sulfanylideneethoxy]cyclohexyl]amino]-2-methylbenzonitrile?
The canonical SMILES for 4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-sulfanylideneethoxy]cyclohexyl]amino]-2-methylbenzonitrile is Cc1cc(NC2CCC(OCC(=S)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)CC2)ccc1C#N.
What is the InChIKey of 4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-sulfanylideneethoxy]cyclohexyl]amino]-2-methylbenzonitrile?
The InChIKey is ZMTVWVGWSZMBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4OS/c1-22-19-26(8-5-23(22)20-31)32-25-9-13-28(14-10-25)35-21-29(36)34-17-15-33(16-18-34)27-11-6-24(7-12-27)30(2,3)4/h5-8,11-12,19,25,28,32H,9-10,13-18,21H2,1-4H3.
What are the key properties of 4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-sulfanylideneethoxy]cyclohexyl]amino]-2-methylbenzonitrile?
4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-sulfanylideneethoxy]cyclohexyl]amino]-2-methylbenzonitrile has a molecular weight of 504.74 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-sulfanylideneethoxy]cyclohexyl]amino]-2-methylbenzonitrile is sourced from PubChem (CID 58118319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).