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

C45H50N10O2S2 — CID 126536731

IUPACN-[2-(1H-indol-3-yl)-1-[4-[[2-(1H-indol-3-yl)ethyl-[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
SMILESCN1CCN(c2ncc(C(=O)NC(Cc3c[nH]c4ccccc34)c3ccc(CN(CCc4c[nH]c5ccccc45)C(=O)c4cnc(N5CCN(C)CC5)s4)cc3)s2)CC1
InChIInChI=1S/C45H50N10O2S2/c1-51-17-21-53(22-18-51)44-48-28-40(58-44)42(56)50-39(25-34-27-47-38-10-6-4-8-36(34)38)32-13-11-31(12-14-32)30-55(16-15-33-26-46-37-9-5-3-7-35(33)37)43(57)41-29-49-45(59-41)54-23-19-52(2)20-24-54/h3-14,26-29,39,46-47H,15-25,30H2,1-2H3,(H,50,56)
InChIKeyAWDIDQVTFPTSRU-UHFFFAOYSA-N
MW827.10 g/mol
LogP6.66
Rot. Bonds13

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

N-[2-(1H-indol-3-yl)-1-[4-[[2-(1H-indol-3-yl)ethyl-[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide (PubChem CID 126536731) has the molecular formula C45H50N10O2S2 and a molecular weight of 827.10 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)-1-[4-[[2-(1H-indol-3-yl)ethyl-[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)-1-[4-[[2-(1H-indol-3-yl)ethyl-[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
PubChem CID126536731
Molecular FormulaC45H50N10O2S2
Molecular Weight827.10 g/mol
Exact Mass826.36
IUPAC NameN-[2-(1H-indol-3-yl)-1-[4-[[2-(1H-indol-3-yl)ethyl-[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
SMILESCN1CCN(c2ncc(C(=O)NC(Cc3c[nH]c4ccccc34)c3ccc(CN(CCc4c[nH]c5ccccc45)C(=O)c4cnc(N5CCN(C)CC5)s4)cc3)s2)CC1
InChIInChI=1S/C45H50N10O2S2/c1-51-17-21-53(22-18-51)44-48-28-40(58-44)42(56)50-39(25-34-27-47-38-10-6-4-8-36(34)38)32-13-11-31(12-14-32)30-55(16-15-33-26-46-37-9-5-3-7-35(33)37)43(57)41-29-49-45(59-41)54-23-19-52(2)20-24-54/h3-14,26-29,39,46-47H,15-25,30H2,1-2H3,(H,50,56)
InChIKeyAWDIDQVTFPTSRU-UHFFFAOYSA-N
XLogP6.66
TPSA119.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.10
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[2-(1H-indol-3-yl)-1-[4-[[2-(1H-indol-3-yl)ethyl-[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]ethyl]-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 N-[2-(1H-indol-3-yl)-1-[4-[[2-(1H-indol-3-yl)ethyl-[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(1H-indol-3-yl)-1-[4-[[2-(1H-indol-3-yl)ethyl-[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide (CID 126536731) is N-[2-(1H-indol-3-yl)-1-[4-[[2-(1H-indol-3-yl)ethyl-[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)-1-[4-[[2-(1H-indol-3-yl)ethyl-[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)-1-[4-[[2-(1H-indol-3-yl)ethyl-[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide is CN1CCN(c2ncc(C(=O)NC(Cc3c[nH]c4ccccc34)c3ccc(CN(CCc4c[nH]c5ccccc45)C(=O)c4cnc(N5CCN(C)CC5)s4)cc3)s2)CC1.
What is the InChIKey of N-[2-(1H-indol-3-yl)-1-[4-[[2-(1H-indol-3-yl)ethyl-[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is AWDIDQVTFPTSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N10O2S2/c1-51-17-21-53(22-18-51)44-48-28-40(58-44)42(56)50-39(25-34-27-47-38-10-6-4-8-36(34)38)32-13-11-31(12-14-32)30-55(16-15-33-26-46-37-9-5-3-7-35(33)37)43(57)41-29-49-45(59-41)54-23-19-52(2)20-24-54/h3-14,26-29,39,46-47H,15-25,30H2,1-2H3,(H,50,56).
What are the key properties of N-[2-(1H-indol-3-yl)-1-[4-[[2-(1H-indol-3-yl)ethyl-[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
N-[2-(1H-indol-3-yl)-1-[4-[[2-(1H-indol-3-yl)ethyl-[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 827.10 g/mol, XLogP of 6.66, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)-1-[4-[[2-(1H-indol-3-yl)ethyl-[2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 126536731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).