N-[4-(dimethylamino)phenyl]-1-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide

C33H38FN5O2S — CID 4101382

IUPACN-[4-(dimethylamino)phenyl]-1-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide
SMILESCN(C)c1ccc(NC(=O)C2(N(Cc3ccccc3F)C(=O)CN3CC(c4ccccc4)NC3=S)CCCCC2)cc1
InChIInChI=1S/C33H38FN5O2S/c1-37(2)27-17-15-26(16-18-27)35-31(41)33(19-9-4-10-20-33)39(21-25-13-7-8-14-28(25)34)30(40)23-38-22-29(36-32(38)42)24-11-5-3-6-12-24/h3,5-8,11-18,29H,4,9-10,19-23H2,1-2H3,(H,35,41)(H,36,42)
InChIKeyZMLDSSDWIOMNFW-UHFFFAOYSA-N
MW587.77 g/mol
LogP5.49
Rot. Bonds9

About N-[4-(dimethylamino)phenyl]-1-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide

N-[4-(dimethylamino)phenyl]-1-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide (PubChem CID 4101382) has the molecular formula C33H38FN5O2S and a molecular weight of 587.77 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-1-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-1-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide
PubChem CID4101382
Molecular FormulaC33H38FN5O2S
Molecular Weight587.77 g/mol
Exact Mass587.27
IUPAC NameN-[4-(dimethylamino)phenyl]-1-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide
SMILESCN(C)c1ccc(NC(=O)C2(N(Cc3ccccc3F)C(=O)CN3CC(c4ccccc4)NC3=S)CCCCC2)cc1
InChIInChI=1S/C33H38FN5O2S/c1-37(2)27-17-15-26(16-18-27)35-31(41)33(19-9-4-10-20-33)39(21-25-13-7-8-14-28(25)34)30(40)23-38-22-29(36-32(38)42)24-11-5-3-6-12-24/h3,5-8,11-18,29H,4,9-10,19-23H2,1-2H3,(H,35,41)(H,36,42)
InChIKeyZMLDSSDWIOMNFW-UHFFFAOYSA-N
XLogP5.49
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.77
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-1-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-1-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide (CID 4101382) is N-[4-(dimethylamino)phenyl]-1-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-1-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-1-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide is CN(C)c1ccc(NC(=O)C2(N(Cc3ccccc3F)C(=O)CN3CC(c4ccccc4)NC3=S)CCCCC2)cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-1-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide?
The InChIKey is ZMLDSSDWIOMNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN5O2S/c1-37(2)27-17-15-26(16-18-27)35-31(41)33(19-9-4-10-20-33)39(21-25-13-7-8-14-28(25)34)30(40)23-38-22-29(36-32(38)42)24-11-5-3-6-12-24/h3,5-8,11-18,29H,4,9-10,19-23H2,1-2H3,(H,35,41)(H,36,42).
What are the key properties of N-[4-(dimethylamino)phenyl]-1-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide?
N-[4-(dimethylamino)phenyl]-1-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide has a molecular weight of 587.77 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-1-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 4101382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).