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

C39H45F3N8O2S2 — CID 134437857

IUPAC3-(hydroxymethyl)-N-[6-[6-[[4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioyl]amino]-4-methyl-2-pyridinyl]-4-methyl-2-pyridinyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
SMILESCOc1ccc(CN2CCN(C(=S)Nc3cc(C)cc(-c4cc(C)cc(NC(=S)N5CCN(Cc6ccc(C(F)(F)F)cc6)C(CO)C5)n4)n3)CC2)cc1
InChIInChI=1S/C39H45F3N8O2S2/c1-26-18-33(43-35(20-26)45-37(53)48-14-12-47(13-15-48)22-28-6-10-32(52-3)11-7-28)34-19-27(2)21-36(44-34)46-38(54)50-17-16-49(31(24-50)25-51)23-29-4-8-30(9-5-29)39(40,41)42/h4-11,18-21,31,51H,12-17,22-25H2,1-3H3,(H,43,45,53)(H,44,46,54)
InChIKeyUBCNQCALGDJKEI-UHFFFAOYSA-N
MW778.97 g/mol
LogP6.18
Rot. Bonds9

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

3-(hydroxymethyl)-N-[6-[6-[[4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioyl]amino]-4-methyl-2-pyridinyl]-4-methyl-2-pyridinyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide (PubChem CID 134437857) has the molecular formula C39H45F3N8O2S2 and a molecular weight of 778.97 g/mol. Its IUPAC name is 3-(hydroxymethyl)-N-[6-[6-[[4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioyl]amino]-4-methyl-2-pyridinyl]-4-methyl-2-pyridinyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-N-[6-[6-[[4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioyl]amino]-4-methyl-2-pyridinyl]-4-methyl-2-pyridinyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
PubChem CID134437857
Molecular FormulaC39H45F3N8O2S2
Molecular Weight778.97 g/mol
Exact Mass778.31
IUPAC Name3-(hydroxymethyl)-N-[6-[6-[[4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioyl]amino]-4-methyl-2-pyridinyl]-4-methyl-2-pyridinyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
SMILESCOc1ccc(CN2CCN(C(=S)Nc3cc(C)cc(-c4cc(C)cc(NC(=S)N5CCN(Cc6ccc(C(F)(F)F)cc6)C(CO)C5)n4)n3)CC2)cc1
InChIInChI=1S/C39H45F3N8O2S2/c1-26-18-33(43-35(20-26)45-37(53)48-14-12-47(13-15-48)22-28-6-10-32(52-3)11-7-28)34-19-27(2)21-36(44-34)46-38(54)50-17-16-49(31(24-50)25-51)23-29-4-8-30(9-5-29)39(40,41)42/h4-11,18-21,31,51H,12-17,22-25H2,1-3H3,(H,43,45,53)(H,44,46,54)
InChIKeyUBCNQCALGDJKEI-UHFFFAOYSA-N
XLogP6.18
TPSA92.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.97
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(hydroxymethyl)-N-[6-[6-[[4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioyl]amino]-4-methyl-2-pyridinyl]-4-methyl-2-pyridinyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-N-[6-[6-[[4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioyl]amino]-4-methyl-2-pyridinyl]-4-methyl-2-pyridinyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The IUPAC name of 3-(hydroxymethyl)-N-[6-[6-[[4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioyl]amino]-4-methyl-2-pyridinyl]-4-methyl-2-pyridinyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide (CID 134437857) is 3-(hydroxymethyl)-N-[6-[6-[[4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioyl]amino]-4-methyl-2-pyridinyl]-4-methyl-2-pyridinyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide.
What is the SMILES notation for 3-(hydroxymethyl)-N-[6-[6-[[4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioyl]amino]-4-methyl-2-pyridinyl]-4-methyl-2-pyridinyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The canonical SMILES for 3-(hydroxymethyl)-N-[6-[6-[[4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioyl]amino]-4-methyl-2-pyridinyl]-4-methyl-2-pyridinyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide is COc1ccc(CN2CCN(C(=S)Nc3cc(C)cc(-c4cc(C)cc(NC(=S)N5CCN(Cc6ccc(C(F)(F)F)cc6)C(CO)C5)n4)n3)CC2)cc1.
What is the InChIKey of 3-(hydroxymethyl)-N-[6-[6-[[4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioyl]amino]-4-methyl-2-pyridinyl]-4-methyl-2-pyridinyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The InChIKey is UBCNQCALGDJKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F3N8O2S2/c1-26-18-33(43-35(20-26)45-37(53)48-14-12-47(13-15-48)22-28-6-10-32(52-3)11-7-28)34-19-27(2)21-36(44-34)46-38(54)50-17-16-49(31(24-50)25-51)23-29-4-8-30(9-5-29)39(40,41)42/h4-11,18-21,31,51H,12-17,22-25H2,1-3H3,(H,43,45,53)(H,44,46,54).
What are the key properties of 3-(hydroxymethyl)-N-[6-[6-[[4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioyl]amino]-4-methyl-2-pyridinyl]-4-methyl-2-pyridinyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
3-(hydroxymethyl)-N-[6-[6-[[4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioyl]amino]-4-methyl-2-pyridinyl]-4-methyl-2-pyridinyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide has a molecular weight of 778.97 g/mol, XLogP of 6.18, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-N-[6-[6-[[4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioyl]amino]-4-methyl-2-pyridinyl]-4-methyl-2-pyridinyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 134437857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).