4-[6-(5,6-difluoro-1H-indol-3-yl)-5-[[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide

C46H55F5N10O2S2 — CID 123689213

IUPAC4-[6-(5,6-difluoro-1H-indol-3-yl)-5-[[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
SMILESCN1CCN(c2ncc(C(=O)NC(CCCCc3nc(N4CCN(C)CC4)sc3C(=O)NC(CCCC(F)(F)F)Cc3c[nH]c4ccccc34)Cc3c[nH]c4cc(F)c(F)cc34)s2)CC1
InChIInChI=1S/C46H55F5N10O2S2/c1-58-14-18-60(19-15-58)44-54-28-40(64-44)42(62)55-31(23-30-27-53-39-25-36(48)35(47)24-34(30)39)8-3-5-12-38-41(65-45(57-38)61-20-16-59(2)17-21-61)43(63)56-32(9-7-13-46(49,50)51)22-29-26-52-37-11-6-4-10-33(29)37/h4,6,10-11,24-28,31-32,52-53H,3,5,7-9,12-23H2,1-2H3,(H,55,62)(H,56,63)
InChIKeyVZQYJXSWUKBCFA-UHFFFAOYSA-N
MW939.14 g/mol
LogP8.17
Rot. Bonds18

About 4-[6-(5,6-difluoro-1H-indol-3-yl)-5-[[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide

4-[6-(5,6-difluoro-1H-indol-3-yl)-5-[[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 123689213) has the molecular formula C46H55F5N10O2S2 and a molecular weight of 939.14 g/mol. Its IUPAC name is 4-[6-(5,6-difluoro-1H-indol-3-yl)-5-[[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-[6-(5,6-difluoro-1H-indol-3-yl)-5-[[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
PubChem CID123689213
Molecular FormulaC46H55F5N10O2S2
Molecular Weight939.14 g/mol
Exact Mass938.39
IUPAC Name4-[6-(5,6-difluoro-1H-indol-3-yl)-5-[[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
SMILESCN1CCN(c2ncc(C(=O)NC(CCCCc3nc(N4CCN(C)CC4)sc3C(=O)NC(CCCC(F)(F)F)Cc3c[nH]c4ccccc34)Cc3c[nH]c4cc(F)c(F)cc34)s2)CC1
InChIInChI=1S/C46H55F5N10O2S2/c1-58-14-18-60(19-15-58)44-54-28-40(64-44)42(62)55-31(23-30-27-53-39-25-36(48)35(47)24-34(30)39)8-3-5-12-38-41(65-45(57-38)61-20-16-59(2)17-21-61)43(63)56-32(9-7-13-46(49,50)51)22-29-26-52-37-11-6-4-10-33(29)37/h4,6,10-11,24-28,31-32,52-53H,3,5,7-9,12-23H2,1-2H3,(H,55,62)(H,56,63)
InChIKeyVZQYJXSWUKBCFA-UHFFFAOYSA-N
XLogP8.17
TPSA128.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.14
LogP ≤ 58.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[6-(5,6-difluoro-1H-indol-3-yl)-5-[[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(5,6-difluoro-1H-indol-3-yl)-5-[[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-[6-(5,6-difluoro-1H-indol-3-yl)-5-[[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide (CID 123689213) is 4-[6-(5,6-difluoro-1H-indol-3-yl)-5-[[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-[6-(5,6-difluoro-1H-indol-3-yl)-5-[[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-[6-(5,6-difluoro-1H-indol-3-yl)-5-[[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide is CN1CCN(c2ncc(C(=O)NC(CCCCc3nc(N4CCN(C)CC4)sc3C(=O)NC(CCCC(F)(F)F)Cc3c[nH]c4ccccc34)Cc3c[nH]c4cc(F)c(F)cc34)s2)CC1.
What is the InChIKey of 4-[6-(5,6-difluoro-1H-indol-3-yl)-5-[[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is VZQYJXSWUKBCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55F5N10O2S2/c1-58-14-18-60(19-15-58)44-54-28-40(64-44)42(62)55-31(23-30-27-53-39-25-36(48)35(47)24-34(30)39)8-3-5-12-38-41(65-45(57-38)61-20-16-59(2)17-21-61)43(63)56-32(9-7-13-46(49,50)51)22-29-26-52-37-11-6-4-10-33(29)37/h4,6,10-11,24-28,31-32,52-53H,3,5,7-9,12-23H2,1-2H3,(H,55,62)(H,56,63).
What are the key properties of 4-[6-(5,6-difluoro-1H-indol-3-yl)-5-[[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide?
4-[6-(5,6-difluoro-1H-indol-3-yl)-5-[[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 939.14 g/mol, XLogP of 8.17, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(5,6-difluoro-1H-indol-3-yl)-5-[[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 123689213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).