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

C46H54N10O2S2 — CID 145241320

IUPACN-[2-(1H-indol-3-yl)-1-[4-[[2-(1H-indol-3-yl)ethyl-[3-methyl-2-(4-methylpiperazin-1-yl)-2H-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)C4=CN(C)C(N5CCN(C)CC5)S4)cc3)s2)CC1
InChIInChI=1S/C46H54N10O2S2/c1-51-18-22-54(23-19-51)45-49-29-41(59-45)43(57)50-40(26-35-28-48-39-11-7-5-9-37(35)39)33-14-12-32(13-15-33)30-56(17-16-34-27-47-38-10-6-4-8-36(34)38)44(58)42-31-53(3)46(60-42)55-24-20-52(2)21-25-55/h4-15,27-29,31,40,46-48H,16-26,30H2,1-3H3,(H,50,57)
InChIKeyYAQQVIOJSUQVDC-UHFFFAOYSA-N
MW843.14 g/mol
LogP6.19
Rot. Bonds13

About N-[2-(1H-indol-3-yl)-1-[4-[[2-(1H-indol-3-yl)ethyl-[3-methyl-2-(4-methylpiperazin-1-yl)-2H-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-[3-methyl-2-(4-methylpiperazin-1-yl)-2H-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide (PubChem CID 145241320) has the molecular formula C46H54N10O2S2 and a molecular weight of 843.14 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)-1-[4-[[2-(1H-indol-3-yl)ethyl-[3-methyl-2-(4-methylpiperazin-1-yl)-2H-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-[3-methyl-2-(4-methylpiperazin-1-yl)-2H-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
PubChem CID145241320
Molecular FormulaC46H54N10O2S2
Molecular Weight843.14 g/mol
Exact Mass842.39
IUPAC NameN-[2-(1H-indol-3-yl)-1-[4-[[2-(1H-indol-3-yl)ethyl-[3-methyl-2-(4-methylpiperazin-1-yl)-2H-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)C4=CN(C)C(N5CCN(C)CC5)S4)cc3)s2)CC1
InChIInChI=1S/C46H54N10O2S2/c1-51-18-22-54(23-19-51)45-49-29-41(59-45)43(57)50-40(26-35-28-48-39-11-7-5-9-37(35)39)33-14-12-32(13-15-33)30-56(17-16-34-27-47-38-10-6-4-8-36(34)38)44(58)42-31-53(3)46(60-42)55-24-20-52(2)21-25-55/h4-15,27-29,31,40,46-48H,16-26,30H2,1-3H3,(H,50,57)
InChIKeyYAQQVIOJSUQVDC-UHFFFAOYSA-N
XLogP6.19
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.14
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[2-(1H-indol-3-yl)-1-[4-[[2-(1H-indol-3-yl)ethyl-[3-methyl-2-(4-methylpiperazin-1-yl)-2H-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-[3-methyl-2-(4-methylpiperazin-1-yl)-2H-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-[3-methyl-2-(4-methylpiperazin-1-yl)-2H-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide (CID 145241320) is N-[2-(1H-indol-3-yl)-1-[4-[[2-(1H-indol-3-yl)ethyl-[3-methyl-2-(4-methylpiperazin-1-yl)-2H-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-[3-methyl-2-(4-methylpiperazin-1-yl)-2H-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-[3-methyl-2-(4-methylpiperazin-1-yl)-2H-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)C4=CN(C)C(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-[3-methyl-2-(4-methylpiperazin-1-yl)-2H-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is YAQQVIOJSUQVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N10O2S2/c1-51-18-22-54(23-19-51)45-49-29-41(59-45)43(57)50-40(26-35-28-48-39-11-7-5-9-37(35)39)33-14-12-32(13-15-33)30-56(17-16-34-27-47-38-10-6-4-8-36(34)38)44(58)42-31-53(3)46(60-42)55-24-20-52(2)21-25-55/h4-15,27-29,31,40,46-48H,16-26,30H2,1-3H3,(H,50,57).
What are the key properties of N-[2-(1H-indol-3-yl)-1-[4-[[2-(1H-indol-3-yl)ethyl-[3-methyl-2-(4-methylpiperazin-1-yl)-2H-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-[3-methyl-2-(4-methylpiperazin-1-yl)-2H-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 843.14 g/mol, XLogP of 6.19, 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-[3-methyl-2-(4-methylpiperazin-1-yl)-2H-1,3-thiazole-5-carbonyl]amino]methyl]phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 145241320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).