N-[4-methyl-6-[2-[4-methyl-6-[[4-(2-morpholin-4-ylethyl)piperazine-1-carbothioyl]amino]-2-pyridinyl]ethyl]-2-pyridinyl]-3-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide

C44H54F3N9OS2 — CID 134437939

IUPACN-[4-methyl-6-[2-[4-methyl-6-[[4-(2-morpholin-4-ylethyl)piperazine-1-carbothioyl]amino]-2-pyridinyl]ethyl]-2-pyridinyl]-3-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
SMILESCc1cc(CCc2cc(C)cc(NC(=S)N3CCN(Cc4ccc(C(F)(F)F)cc4)C(c4ccccc4)C3)n2)nc(NC(=S)N2CCN(CCN3CCOCC3)CC2)c1
InChIInChI=1S/C44H54F3N9OS2/c1-32-26-37(48-40(28-32)50-42(58)54-18-16-52(17-19-54)14-15-53-22-24-57-25-23-53)12-13-38-27-33(2)29-41(49-38)51-43(59)56-21-20-55(39(31-56)35-6-4-3-5-7-35)30-34-8-10-36(11-9-34)44(45,46)47/h3-11,26-29,39H,12-25,30-31H2,1-2H3,(H,48,50,58)(H,49,51,59)
InChIKeyOCKNZVWJRXOLCC-UHFFFAOYSA-N
MW846.11 g/mol
LogP6.80
Rot. Bonds11

About N-[4-methyl-6-[2-[4-methyl-6-[[4-(2-morpholin-4-ylethyl)piperazine-1-carbothioyl]amino]-2-pyridinyl]ethyl]-2-pyridinyl]-3-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide

N-[4-methyl-6-[2-[4-methyl-6-[[4-(2-morpholin-4-ylethyl)piperazine-1-carbothioyl]amino]-2-pyridinyl]ethyl]-2-pyridinyl]-3-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide (PubChem CID 134437939) has the molecular formula C44H54F3N9OS2 and a molecular weight of 846.11 g/mol. Its IUPAC name is N-[4-methyl-6-[2-[4-methyl-6-[[4-(2-morpholin-4-ylethyl)piperazine-1-carbothioyl]amino]-2-pyridinyl]ethyl]-2-pyridinyl]-3-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[4-methyl-6-[2-[4-methyl-6-[[4-(2-morpholin-4-ylethyl)piperazine-1-carbothioyl]amino]-2-pyridinyl]ethyl]-2-pyridinyl]-3-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
PubChem CID134437939
Molecular FormulaC44H54F3N9OS2
Molecular Weight846.11 g/mol
Exact Mass845.38
IUPAC NameN-[4-methyl-6-[2-[4-methyl-6-[[4-(2-morpholin-4-ylethyl)piperazine-1-carbothioyl]amino]-2-pyridinyl]ethyl]-2-pyridinyl]-3-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
SMILESCc1cc(CCc2cc(C)cc(NC(=S)N3CCN(Cc4ccc(C(F)(F)F)cc4)C(c4ccccc4)C3)n2)nc(NC(=S)N2CCN(CCN3CCOCC3)CC2)c1
InChIInChI=1S/C44H54F3N9OS2/c1-32-26-37(48-40(28-32)50-42(58)54-18-16-52(17-19-54)14-15-53-22-24-57-25-23-53)12-13-38-27-33(2)29-41(49-38)51-43(59)56-21-20-55(39(31-56)35-6-4-3-5-7-35)30-34-8-10-36(11-9-34)44(45,46)47/h3-11,26-29,39H,12-25,30-31H2,1-2H3,(H,48,50,58)(H,49,51,59)
InChIKeyOCKNZVWJRXOLCC-UHFFFAOYSA-N
XLogP6.80
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.11
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-[4-methyl-6-[2-[4-methyl-6-[[4-(2-morpholin-4-ylethyl)piperazine-1-carbothioyl]amino]-2-pyridinyl]ethyl]-2-pyridinyl]-3-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The IUPAC name of N-[4-methyl-6-[2-[4-methyl-6-[[4-(2-morpholin-4-ylethyl)piperazine-1-carbothioyl]amino]-2-pyridinyl]ethyl]-2-pyridinyl]-3-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide (CID 134437939) is N-[4-methyl-6-[2-[4-methyl-6-[[4-(2-morpholin-4-ylethyl)piperazine-1-carbothioyl]amino]-2-pyridinyl]ethyl]-2-pyridinyl]-3-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-[4-methyl-6-[2-[4-methyl-6-[[4-(2-morpholin-4-ylethyl)piperazine-1-carbothioyl]amino]-2-pyridinyl]ethyl]-2-pyridinyl]-3-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-[4-methyl-6-[2-[4-methyl-6-[[4-(2-morpholin-4-ylethyl)piperazine-1-carbothioyl]amino]-2-pyridinyl]ethyl]-2-pyridinyl]-3-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide is Cc1cc(CCc2cc(C)cc(NC(=S)N3CCN(Cc4ccc(C(F)(F)F)cc4)C(c4ccccc4)C3)n2)nc(NC(=S)N2CCN(CCN3CCOCC3)CC2)c1.
What is the InChIKey of N-[4-methyl-6-[2-[4-methyl-6-[[4-(2-morpholin-4-ylethyl)piperazine-1-carbothioyl]amino]-2-pyridinyl]ethyl]-2-pyridinyl]-3-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The InChIKey is OCKNZVWJRXOLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54F3N9OS2/c1-32-26-37(48-40(28-32)50-42(58)54-18-16-52(17-19-54)14-15-53-22-24-57-25-23-53)12-13-38-27-33(2)29-41(49-38)51-43(59)56-21-20-55(39(31-56)35-6-4-3-5-7-35)30-34-8-10-36(11-9-34)44(45,46)47/h3-11,26-29,39H,12-25,30-31H2,1-2H3,(H,48,50,58)(H,49,51,59).
What are the key properties of N-[4-methyl-6-[2-[4-methyl-6-[[4-(2-morpholin-4-ylethyl)piperazine-1-carbothioyl]amino]-2-pyridinyl]ethyl]-2-pyridinyl]-3-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
N-[4-methyl-6-[2-[4-methyl-6-[[4-(2-morpholin-4-ylethyl)piperazine-1-carbothioyl]amino]-2-pyridinyl]ethyl]-2-pyridinyl]-3-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide has a molecular weight of 846.11 g/mol, XLogP of 6.80, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-6-[2-[4-methyl-6-[[4-(2-morpholin-4-ylethyl)piperazine-1-carbothioyl]amino]-2-pyridinyl]ethyl]-2-pyridinyl]-3-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 134437939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).