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

C40H47F3N8S2 — CID 134437943

IUPACN-[6-[2-[6-[(4-benzylpiperazine-1-carbothioyl)amino]-4-methyl-2-pyridinyl]ethyl]-4-methyl-2-pyridinyl]-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
SMILESCc1cc(CCc2cc(C)cc(NC(=S)N3CCN(Cc4ccc(C(F)(F)F)cc4)C(C)C3)n2)nc(NC(=S)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C40H47F3N8S2/c1-28-21-34(44-36(23-28)46-38(52)49-17-15-48(16-18-49)26-31-7-5-4-6-8-31)13-14-35-22-29(2)24-37(45-35)47-39(53)51-20-19-50(30(3)25-51)27-32-9-11-33(12-10-32)40(41,42)43/h4-12,21-24,30H,13-20,25-27H2,1-3H3,(H,44,46,52)(H,45,47,53)
InChIKeyYMNCYYFOTVZDJY-UHFFFAOYSA-N
MW761.00 g/mol
LogP7.32
Rot. Bonds9

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

N-[6-[2-[6-[(4-benzylpiperazine-1-carbothioyl)amino]-4-methyl-2-pyridinyl]ethyl]-4-methyl-2-pyridinyl]-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide (PubChem CID 134437943) has the molecular formula C40H47F3N8S2 and a molecular weight of 761.00 g/mol. Its IUPAC name is N-[6-[2-[6-[(4-benzylpiperazine-1-carbothioyl)amino]-4-methyl-2-pyridinyl]ethyl]-4-methyl-2-pyridinyl]-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[6-[2-[6-[(4-benzylpiperazine-1-carbothioyl)amino]-4-methyl-2-pyridinyl]ethyl]-4-methyl-2-pyridinyl]-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
PubChem CID134437943
Molecular FormulaC40H47F3N8S2
Molecular Weight761.00 g/mol
Exact Mass760.33
IUPAC NameN-[6-[2-[6-[(4-benzylpiperazine-1-carbothioyl)amino]-4-methyl-2-pyridinyl]ethyl]-4-methyl-2-pyridinyl]-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
SMILESCc1cc(CCc2cc(C)cc(NC(=S)N3CCN(Cc4ccc(C(F)(F)F)cc4)C(C)C3)n2)nc(NC(=S)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C40H47F3N8S2/c1-28-21-34(44-36(23-28)46-38(52)49-17-15-48(16-18-49)26-31-7-5-4-6-8-31)13-14-35-22-29(2)24-37(45-35)47-39(53)51-20-19-50(30(3)25-51)27-32-9-11-33(12-10-32)40(41,42)43/h4-12,21-24,30H,13-20,25-27H2,1-3H3,(H,44,46,52)(H,45,47,53)
InChIKeyYMNCYYFOTVZDJY-UHFFFAOYSA-N
XLogP7.32
TPSA62.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.00
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[6-[2-[6-[(4-benzylpiperazine-1-carbothioyl)amino]-4-methyl-2-pyridinyl]ethyl]-4-methyl-2-pyridinyl]-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The IUPAC name of N-[6-[2-[6-[(4-benzylpiperazine-1-carbothioyl)amino]-4-methyl-2-pyridinyl]ethyl]-4-methyl-2-pyridinyl]-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide (CID 134437943) is N-[6-[2-[6-[(4-benzylpiperazine-1-carbothioyl)amino]-4-methyl-2-pyridinyl]ethyl]-4-methyl-2-pyridinyl]-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-[6-[2-[6-[(4-benzylpiperazine-1-carbothioyl)amino]-4-methyl-2-pyridinyl]ethyl]-4-methyl-2-pyridinyl]-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-[6-[2-[6-[(4-benzylpiperazine-1-carbothioyl)amino]-4-methyl-2-pyridinyl]ethyl]-4-methyl-2-pyridinyl]-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide is Cc1cc(CCc2cc(C)cc(NC(=S)N3CCN(Cc4ccc(C(F)(F)F)cc4)C(C)C3)n2)nc(NC(=S)N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of N-[6-[2-[6-[(4-benzylpiperazine-1-carbothioyl)amino]-4-methyl-2-pyridinyl]ethyl]-4-methyl-2-pyridinyl]-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The InChIKey is YMNCYYFOTVZDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47F3N8S2/c1-28-21-34(44-36(23-28)46-38(52)49-17-15-48(16-18-49)26-31-7-5-4-6-8-31)13-14-35-22-29(2)24-37(45-35)47-39(53)51-20-19-50(30(3)25-51)27-32-9-11-33(12-10-32)40(41,42)43/h4-12,21-24,30H,13-20,25-27H2,1-3H3,(H,44,46,52)(H,45,47,53).
What are the key properties of N-[6-[2-[6-[(4-benzylpiperazine-1-carbothioyl)amino]-4-methyl-2-pyridinyl]ethyl]-4-methyl-2-pyridinyl]-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
N-[6-[2-[6-[(4-benzylpiperazine-1-carbothioyl)amino]-4-methyl-2-pyridinyl]ethyl]-4-methyl-2-pyridinyl]-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide has a molecular weight of 761.00 g/mol, XLogP of 7.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[6-[(4-benzylpiperazine-1-carbothioyl)amino]-4-methyl-2-pyridinyl]ethyl]-4-methyl-2-pyridinyl]-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 134437943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).