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

C48H60F2N10O2S2 — CID 126536433

IUPAC4-[4,4-difluoro-6-(1H-indol-3-yl)-5-[[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]hexyl]-N-[1-(1H-indol-3-yl)-3-(3-methylcyclobutyl)propan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
SMILESCC1CC(CC(Cc2c[nH]c3ccccc23)NC(=O)c2sc(N3CCN(C)CC3)nc2CCCC(F)(F)C(Cc2c[nH]c3ccccc23)NC(=O)c2cnc(N3CCN(C)CC3)s2)C1
InChIInChI=1S/C48H60F2N10O2S2/c1-31-23-32(24-31)25-35(26-33-28-51-38-11-6-4-9-36(33)38)54-45(62)43-40(55-47(64-43)60-21-17-58(3)18-22-60)13-8-14-48(49,50)42(27-34-29-52-39-12-7-5-10-37(34)39)56-44(61)41-30-53-46(63-41)59-19-15-57(2)16-20-59/h4-7,9-12,28-32,35,42,51-52H,8,13-27H2,1-3H3,(H,54,62)(H,56,61)
InChIKeyCXZSRYKJOQULSU-UHFFFAOYSA-N
MW911.21 g/mol
LogP7.84
Rot. Bonds17

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

4-[4,4-difluoro-6-(1H-indol-3-yl)-5-[[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]hexyl]-N-[1-(1H-indol-3-yl)-3-(3-methylcyclobutyl)propan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide (PubChem CID 126536433) has the molecular formula C48H60F2N10O2S2 and a molecular weight of 911.21 g/mol. Its IUPAC name is 4-[4,4-difluoro-6-(1H-indol-3-yl)-5-[[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]hexyl]-N-[1-(1H-indol-3-yl)-3-(3-methylcyclobutyl)propan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-[4,4-difluoro-6-(1H-indol-3-yl)-5-[[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]hexyl]-N-[1-(1H-indol-3-yl)-3-(3-methylcyclobutyl)propan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
PubChem CID126536433
Molecular FormulaC48H60F2N10O2S2
Molecular Weight911.21 g/mol
Exact Mass910.43
IUPAC Name4-[4,4-difluoro-6-(1H-indol-3-yl)-5-[[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]hexyl]-N-[1-(1H-indol-3-yl)-3-(3-methylcyclobutyl)propan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
SMILESCC1CC(CC(Cc2c[nH]c3ccccc23)NC(=O)c2sc(N3CCN(C)CC3)nc2CCCC(F)(F)C(Cc2c[nH]c3ccccc23)NC(=O)c2cnc(N3CCN(C)CC3)s2)C1
InChIInChI=1S/C48H60F2N10O2S2/c1-31-23-32(24-31)25-35(26-33-28-51-38-11-6-4-9-36(33)38)54-45(62)43-40(55-47(64-43)60-21-17-58(3)18-22-60)13-8-14-48(49,50)42(27-34-29-52-39-12-7-5-10-37(34)39)56-44(61)41-30-53-46(63-41)59-19-15-57(2)16-20-59/h4-7,9-12,28-32,35,42,51-52H,8,13-27H2,1-3H3,(H,54,62)(H,56,61)
InChIKeyCXZSRYKJOQULSU-UHFFFAOYSA-N
XLogP7.84
TPSA128.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.21
LogP ≤ 57.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4-difluoro-6-(1H-indol-3-yl)-5-[[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]hexyl]-N-[1-(1H-indol-3-yl)-3-(3-methylcyclobutyl)propan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-[4,4-difluoro-6-(1H-indol-3-yl)-5-[[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]hexyl]-N-[1-(1H-indol-3-yl)-3-(3-methylcyclobutyl)propan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide (CID 126536433) is 4-[4,4-difluoro-6-(1H-indol-3-yl)-5-[[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]hexyl]-N-[1-(1H-indol-3-yl)-3-(3-methylcyclobutyl)propan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-[4,4-difluoro-6-(1H-indol-3-yl)-5-[[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]hexyl]-N-[1-(1H-indol-3-yl)-3-(3-methylcyclobutyl)propan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-[4,4-difluoro-6-(1H-indol-3-yl)-5-[[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]hexyl]-N-[1-(1H-indol-3-yl)-3-(3-methylcyclobutyl)propan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide is CC1CC(CC(Cc2c[nH]c3ccccc23)NC(=O)c2sc(N3CCN(C)CC3)nc2CCCC(F)(F)C(Cc2c[nH]c3ccccc23)NC(=O)c2cnc(N3CCN(C)CC3)s2)C1.
What is the InChIKey of 4-[4,4-difluoro-6-(1H-indol-3-yl)-5-[[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]hexyl]-N-[1-(1H-indol-3-yl)-3-(3-methylcyclobutyl)propan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is CXZSRYKJOQULSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60F2N10O2S2/c1-31-23-32(24-31)25-35(26-33-28-51-38-11-6-4-9-36(33)38)54-45(62)43-40(55-47(64-43)60-21-17-58(3)18-22-60)13-8-14-48(49,50)42(27-34-29-52-39-12-7-5-10-37(34)39)56-44(61)41-30-53-46(63-41)59-19-15-57(2)16-20-59/h4-7,9-12,28-32,35,42,51-52H,8,13-27H2,1-3H3,(H,54,62)(H,56,61).
What are the key properties of 4-[4,4-difluoro-6-(1H-indol-3-yl)-5-[[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]hexyl]-N-[1-(1H-indol-3-yl)-3-(3-methylcyclobutyl)propan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
4-[4,4-difluoro-6-(1H-indol-3-yl)-5-[[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]hexyl]-N-[1-(1H-indol-3-yl)-3-(3-methylcyclobutyl)propan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 911.21 g/mol, XLogP of 7.84, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-difluoro-6-(1H-indol-3-yl)-5-[[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]hexyl]-N-[1-(1H-indol-3-yl)-3-(3-methylcyclobutyl)propan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 126536433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).