[4-[2-[C-[(1Z)-buta-1,3-dienyl]-N-methylcarbonimidoyl]-5,6-difluorobenzimidazol-1-yl]piperidin-1-yl]-[1-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]piperidin-4-yl]methanone

C30H37F2N5OS — CID 143495443

IUPAC[4-[2-[C-[(1Z)-buta-1,3-dienyl]-N-methylcarbonimidoyl]-5,6-difluorobenzimidazol-1-yl]piperidin-1-yl]-[1-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]piperidin-4-yl]methanone
SMILESC=C/C=C\C(=N/C)c1nc2cc(F)c(F)cc2n1C1CCN(C(=O)C2CCN(C/C(C=C)=C/SC)CC2)CC1
InChIInChI=1S/C30H37F2N5OS/c1-5-7-8-26(33-3)29-34-27-17-24(31)25(32)18-28(27)37(29)23-11-15-36(16-12-23)30(38)22-9-13-35(14-10-22)19-21(6-2)20-39-4/h5-8,17-18,20,22-23H,1-2,9-16,19H2,3-4H3/b8-7-,21-20+,33-26+
InChIKeyKCLXNLJCDDKCED-OLKYSFLISA-N
MW553.72 g/mol
LogP5.78
Rot. Bonds9

About [4-[2-[C-[(1Z)-buta-1,3-dienyl]-N-methylcarbonimidoyl]-5,6-difluorobenzimidazol-1-yl]piperidin-1-yl]-[1-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]piperidin-4-yl]methanone

[4-[2-[C-[(1Z)-buta-1,3-dienyl]-N-methylcarbonimidoyl]-5,6-difluorobenzimidazol-1-yl]piperidin-1-yl]-[1-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]piperidin-4-yl]methanone (PubChem CID 143495443) has the molecular formula C30H37F2N5OS and a molecular weight of 553.72 g/mol. Its IUPAC name is [4-[2-[C-[(1Z)-buta-1,3-dienyl]-N-methylcarbonimidoyl]-5,6-difluorobenzimidazol-1-yl]piperidin-1-yl]-[1-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[2-[C-[(1Z)-buta-1,3-dienyl]-N-methylcarbonimidoyl]-5,6-difluorobenzimidazol-1-yl]piperidin-1-yl]-[1-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]piperidin-4-yl]methanone
PubChem CID143495443
Molecular FormulaC30H37F2N5OS
Molecular Weight553.72 g/mol
Exact Mass553.27
IUPAC Name[4-[2-[C-[(1Z)-buta-1,3-dienyl]-N-methylcarbonimidoyl]-5,6-difluorobenzimidazol-1-yl]piperidin-1-yl]-[1-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]piperidin-4-yl]methanone
SMILESC=C/C=C\C(=N/C)c1nc2cc(F)c(F)cc2n1C1CCN(C(=O)C2CCN(C/C(C=C)=C/SC)CC2)CC1
InChIInChI=1S/C30H37F2N5OS/c1-5-7-8-26(33-3)29-34-27-17-24(31)25(32)18-28(27)37(29)23-11-15-36(16-12-23)30(38)22-9-13-35(14-10-22)19-21(6-2)20-39-4/h5-8,17-18,20,22-23H,1-2,9-16,19H2,3-4H3/b8-7-,21-20+,33-26+
InChIKeyKCLXNLJCDDKCED-OLKYSFLISA-N
XLogP5.78
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.72
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [4-[2-[C-[(1Z)-buta-1,3-dienyl]-N-methylcarbonimidoyl]-5,6-difluorobenzimidazol-1-yl]piperidin-1-yl]-[1-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]piperidin-4-yl]methanone with MolForge

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Related Compounds

[1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(5-fluoro-2-propylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 142820997
[4-(5-methyl-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone
CID 142821019
[1-[(2Z)-2-methylsulfanylpenta-2,4-dienyl]piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone
CID 143382707
[4-(5-bromo-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 21050306
[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-ethyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone
CID 21050139
[1-(furan-3-ylmethyl)piperidin-4-yl]-[4-(2-methylsulfanyl-5-methylsulfonylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 21050193
1-[1-[1-[4-amino-2-(aminomethylidene)but-3-enyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,5-difluorophenyl)-5-fluorobenzimidazol-2-one
CID 152976208
[1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-[(2,4-difluorophenyl)methyl-methylamino]piperidin-1-yl]methanone;ethane
CID 143382679
[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butan-2-ylsulfanyl-5-methylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 71068412
tert-butyl N-[4-[[4-[4-[2-(3,4-difluorophenyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
CID 70885042
[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]-(4-methylcyclohexyl)methanone
CID 46081167
[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(thiophen-3-ylmethyl)piperidin-4-yl]methanone
CID 21050324

Frequently Asked Questions

What is the IUPAC name of [4-[2-[C-[(1Z)-buta-1,3-dienyl]-N-methylcarbonimidoyl]-5,6-difluorobenzimidazol-1-yl]piperidin-1-yl]-[1-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]piperidin-4-yl]methanone?
The IUPAC name of [4-[2-[C-[(1Z)-buta-1,3-dienyl]-N-methylcarbonimidoyl]-5,6-difluorobenzimidazol-1-yl]piperidin-1-yl]-[1-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]piperidin-4-yl]methanone (CID 143495443) is [4-[2-[C-[(1Z)-buta-1,3-dienyl]-N-methylcarbonimidoyl]-5,6-difluorobenzimidazol-1-yl]piperidin-1-yl]-[1-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]piperidin-4-yl]methanone.
What is the SMILES notation for [4-[2-[C-[(1Z)-buta-1,3-dienyl]-N-methylcarbonimidoyl]-5,6-difluorobenzimidazol-1-yl]piperidin-1-yl]-[1-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]piperidin-4-yl]methanone?
The canonical SMILES for [4-[2-[C-[(1Z)-buta-1,3-dienyl]-N-methylcarbonimidoyl]-5,6-difluorobenzimidazol-1-yl]piperidin-1-yl]-[1-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]piperidin-4-yl]methanone is C=C/C=C\C(=N/C)c1nc2cc(F)c(F)cc2n1C1CCN(C(=O)C2CCN(C/C(C=C)=C/SC)CC2)CC1.
What is the InChIKey of [4-[2-[C-[(1Z)-buta-1,3-dienyl]-N-methylcarbonimidoyl]-5,6-difluorobenzimidazol-1-yl]piperidin-1-yl]-[1-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]piperidin-4-yl]methanone?
The InChIKey is KCLXNLJCDDKCED-OLKYSFLISA-N. The full InChI is InChI=1S/C30H37F2N5OS/c1-5-7-8-26(33-3)29-34-27-17-24(31)25(32)18-28(27)37(29)23-11-15-36(16-12-23)30(38)22-9-13-35(14-10-22)19-21(6-2)20-39-4/h5-8,17-18,20,22-23H,1-2,9-16,19H2,3-4H3/b8-7-,21-20+,33-26+.
What are the key properties of [4-[2-[C-[(1Z)-buta-1,3-dienyl]-N-methylcarbonimidoyl]-5,6-difluorobenzimidazol-1-yl]piperidin-1-yl]-[1-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]piperidin-4-yl]methanone?
[4-[2-[C-[(1Z)-buta-1,3-dienyl]-N-methylcarbonimidoyl]-5,6-difluorobenzimidazol-1-yl]piperidin-1-yl]-[1-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]piperidin-4-yl]methanone has a molecular weight of 553.72 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[C-[(1Z)-buta-1,3-dienyl]-N-methylcarbonimidoyl]-5,6-difluorobenzimidazol-1-yl]piperidin-1-yl]-[1-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]piperidin-4-yl]methanone is sourced from PubChem (CID 143495443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).