N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthiophene-2-carboxamide

C26H27N5OS — CID 69002452

IUPACN-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1/C=C/c1n[nH]c2ccccc12
InChIInChI=1S/C26H27N5OS/c1-18-11-16-33-25(18)26(32)27-22-10-8-20(31-14-12-30(2)13-15-31)17-19(22)7-9-24-21-5-3-4-6-23(21)28-29-24/h3-11,16-17H,12-15H2,1-2H3,(H,27,32)(H,28,29)/b9-7+
InChIKeyLDPUYIPXPXQQMV-VQHVLOKHSA-N
MW457.60 g/mol
LogP5.11
Rot. Bonds5

About N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthiophene-2-carboxamide

N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthiophene-2-carboxamide (PubChem CID 69002452) has the molecular formula C26H27N5OS and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthiophene-2-carboxamide
PubChem CID69002452
Molecular FormulaC26H27N5OS
Molecular Weight457.60 g/mol
Exact Mass457.19
IUPAC NameN-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1/C=C/c1n[nH]c2ccccc12
InChIInChI=1S/C26H27N5OS/c1-18-11-16-33-25(18)26(32)27-22-10-8-20(31-14-12-30(2)13-15-31)17-19(22)7-9-24-21-5-3-4-6-23(21)28-29-24/h3-11,16-17H,12-15H2,1-2H3,(H,27,32)(H,28,29)/b9-7+
InChIKeyLDPUYIPXPXQQMV-VQHVLOKHSA-N
XLogP5.11
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-[(3-methylthiophene-2-carbonyl)amino]benzoic acid
CID 68999288
N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide
CID 69001751
N-[5-[(4-formylpiperazin-1-yl)methyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
CID 91540732
N-[5-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
CID 69001985
N-[5-(3-aminopyrrolidine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride
CID 69002631
N-[5-(4-acetamidopiperidine-1-carbonyl)-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
CID 68997012
N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide
CID 69002694
N-[2-(3-hydroxy-1-piperidin-1-ylpropyl)-4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
CID 174531215
N-[5-[[2-(diethylamino)ethylamino]methyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
CID 69000825
N-[5-[2-(diethylamino)ethylcarbamoyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
CID 68997015
4-bromo-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
CID 69000757
N-[3-[2-(2,5-dioxoimidazolidin-1-yl)ethoxy]-6-[(E)-2-(1H-indazol-3-yl)ethenyl]-2-methoxyphenyl]-3-methylthiophene-2-carboxamide
CID 69002151

Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthiophene-2-carboxamide (CID 69002452) is N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthiophene-2-carboxamide is Cc1ccsc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1/C=C/c1n[nH]c2ccccc12.
What is the InChIKey of N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthiophene-2-carboxamide?
The InChIKey is LDPUYIPXPXQQMV-VQHVLOKHSA-N. The full InChI is InChI=1S/C26H27N5OS/c1-18-11-16-33-25(18)26(32)27-22-10-8-20(31-14-12-30(2)13-15-31)17-19(22)7-9-24-21-5-3-4-6-23(21)28-29-24/h3-11,16-17H,12-15H2,1-2H3,(H,27,32)(H,28,29)/b9-7+.
What are the key properties of N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthiophene-2-carboxamide?
N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthiophene-2-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 69002452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).