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

C43H54N10O2S2 — CID 126537426

IUPACN-[2-(1H-indol-3-yl)ethyl]-4-[6-(1H-indol-3-yl)-5-[(2-piperazin-1-yl-1,3-thiazole-5-carbonyl)amino]hexyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxamide
SMILESCN1CCN(CCc2nc(CCCCC(Cc3c[nH]c4ccccc34)NC(=O)c3cnc(N4CCNCC4)s3)c(C(=O)NCCc3c[nH]c4ccccc34)s2)CC1
InChIInChI=1S/C43H54N10O2S2/c1-51-22-24-52(25-23-51)19-15-39-50-37(40(57-39)42(55)45-16-14-30-27-46-35-11-6-3-9-33(30)35)13-5-2-8-32(26-31-28-47-36-12-7-4-10-34(31)36)49-41(54)38-29-48-43(56-38)53-20-17-44-18-21-53/h3-4,6-7,9-12,27-29,32,44,46-47H,2,5,8,13-26H2,1H3,(H,45,55)(H,49,54)
InChIKeyQNMJQPFOYOAVJA-UHFFFAOYSA-N
MW807.11 g/mol
LogP5.49
Rot. Bonds17

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

N-[2-(1H-indol-3-yl)ethyl]-4-[6-(1H-indol-3-yl)-5-[(2-piperazin-1-yl-1,3-thiazole-5-carbonyl)amino]hexyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 126537426) has the molecular formula C43H54N10O2S2 and a molecular weight of 807.11 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-4-[6-(1H-indol-3-yl)-5-[(2-piperazin-1-yl-1,3-thiazole-5-carbonyl)amino]hexyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-4-[6-(1H-indol-3-yl)-5-[(2-piperazin-1-yl-1,3-thiazole-5-carbonyl)amino]hexyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxamide
PubChem CID126537426
Molecular FormulaC43H54N10O2S2
Molecular Weight807.11 g/mol
Exact Mass806.39
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-4-[6-(1H-indol-3-yl)-5-[(2-piperazin-1-yl-1,3-thiazole-5-carbonyl)amino]hexyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxamide
SMILESCN1CCN(CCc2nc(CCCCC(Cc3c[nH]c4ccccc34)NC(=O)c3cnc(N4CCNCC4)s3)c(C(=O)NCCc3c[nH]c4ccccc34)s2)CC1
InChIInChI=1S/C43H54N10O2S2/c1-51-22-24-52(25-23-51)19-15-39-50-37(40(57-39)42(55)45-16-14-30-27-46-35-11-6-3-9-33(30)35)13-5-2-8-32(26-31-28-47-36-12-7-4-10-34(31)36)49-41(54)38-29-48-43(56-38)53-20-17-44-18-21-53/h3-4,6-7,9-12,27-29,32,44,46-47H,2,5,8,13-26H2,1H3,(H,45,55)(H,49,54)
InChIKeyQNMJQPFOYOAVJA-UHFFFAOYSA-N
XLogP5.49
TPSA137.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.11
LogP ≤ 55.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-4-[6-(1H-indol-3-yl)-5-[(2-piperazin-1-yl-1,3-thiazole-5-carbonyl)amino]hexyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-4-[6-(1H-indol-3-yl)-5-[(2-piperazin-1-yl-1,3-thiazole-5-carbonyl)amino]hexyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxamide (CID 126537426) is N-[2-(1H-indol-3-yl)ethyl]-4-[6-(1H-indol-3-yl)-5-[(2-piperazin-1-yl-1,3-thiazole-5-carbonyl)amino]hexyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-4-[6-(1H-indol-3-yl)-5-[(2-piperazin-1-yl-1,3-thiazole-5-carbonyl)amino]hexyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-4-[6-(1H-indol-3-yl)-5-[(2-piperazin-1-yl-1,3-thiazole-5-carbonyl)amino]hexyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxamide is CN1CCN(CCc2nc(CCCCC(Cc3c[nH]c4ccccc34)NC(=O)c3cnc(N4CCNCC4)s3)c(C(=O)NCCc3c[nH]c4ccccc34)s2)CC1.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-4-[6-(1H-indol-3-yl)-5-[(2-piperazin-1-yl-1,3-thiazole-5-carbonyl)amino]hexyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is QNMJQPFOYOAVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54N10O2S2/c1-51-22-24-52(25-23-51)19-15-39-50-37(40(57-39)42(55)45-16-14-30-27-46-35-11-6-3-9-33(30)35)13-5-2-8-32(26-31-28-47-36-12-7-4-10-34(31)36)49-41(54)38-29-48-43(56-38)53-20-17-44-18-21-53/h3-4,6-7,9-12,27-29,32,44,46-47H,2,5,8,13-26H2,1H3,(H,45,55)(H,49,54).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-4-[6-(1H-indol-3-yl)-5-[(2-piperazin-1-yl-1,3-thiazole-5-carbonyl)amino]hexyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxamide?
N-[2-(1H-indol-3-yl)ethyl]-4-[6-(1H-indol-3-yl)-5-[(2-piperazin-1-yl-1,3-thiazole-5-carbonyl)amino]hexyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 807.11 g/mol, XLogP of 5.49, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-4-[6-(1H-indol-3-yl)-5-[(2-piperazin-1-yl-1,3-thiazole-5-carbonyl)amino]hexyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 126537426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).