N-[5-(4-acetamidopiperidine-1-carbonyl)-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide

C29H29N5O3S — CID 68997012

IUPACN-[5-(4-acetamidopiperidine-1-carbonyl)-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
SMILESCC(=O)NC1CCN(C(=O)c2ccc(C=Cc3n[nH]c4ccccc34)c(NC(=O)c3sccc3C)c2)CC1
InChIInChI=1S/C29H29N5O3S/c1-18-13-16-38-27(18)28(36)31-26-17-21(29(37)34-14-11-22(12-15-34)30-19(2)35)8-7-20(26)9-10-25-23-5-3-4-6-24(23)32-33-25/h3-10,13,16-17,22H,11-12,14-15H2,1-2H3,(H,30,35)(H,31,36)(H,32,33)
InChIKeyFMSUSAOLHIJNDT-UHFFFAOYSA-N
MW527.65 g/mol
LogP5.10
Rot. Bonds6

About N-[5-(4-acetamidopiperidine-1-carbonyl)-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide

N-[5-(4-acetamidopiperidine-1-carbonyl)-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide (PubChem CID 68997012) has the molecular formula C29H29N5O3S and a molecular weight of 527.65 g/mol. Its IUPAC name is N-[5-(4-acetamidopiperidine-1-carbonyl)-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(4-acetamidopiperidine-1-carbonyl)-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
PubChem CID68997012
Molecular FormulaC29H29N5O3S
Molecular Weight527.65 g/mol
Exact Mass527.20
IUPAC NameN-[5-(4-acetamidopiperidine-1-carbonyl)-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
SMILESCC(=O)NC1CCN(C(=O)c2ccc(C=Cc3n[nH]c4ccccc34)c(NC(=O)c3sccc3C)c2)CC1
InChIInChI=1S/C29H29N5O3S/c1-18-13-16-38-27(18)28(36)31-26-17-21(29(37)34-14-11-22(12-15-34)30-19(2)35)8-7-20(26)9-10-25-23-5-3-4-6-24(23)32-33-25/h3-10,13,16-17,22H,11-12,14-15H2,1-2H3,(H,30,35)(H,31,36)(H,32,33)
InChIKeyFMSUSAOLHIJNDT-UHFFFAOYSA-N
XLogP5.10
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(3-aminopyrrolidine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride
CID 69002631
N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide
CID 69002694
N-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride
CID 68999100
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-[(4-formylpiperazin-1-yl)methyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
CID 91540732
N-[5-[2-(diethylamino)ethylcarbamoyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
CID 68997015
N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthiophene-2-carboxamide
CID 69002452
N-[5-[[2-(diethylamino)ethylamino]methyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
CID 69000825
3-[1-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperidin-4-yl]-1,1-dimethylurea
CID 67090064
N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide
CID 69001751
N-[2-(3-hydroxy-1-piperidin-1-ylpropyl)-4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
CID 174531215
4-[2-(1H-indazol-3-yl)ethenyl]-3-[(1-methylpyrrole-2-carbonyl)amino]benzoic acid
CID 69001401

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-acetamidopiperidine-1-carbonyl)-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[5-(4-acetamidopiperidine-1-carbonyl)-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide (CID 68997012) is N-[5-(4-acetamidopiperidine-1-carbonyl)-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[5-(4-acetamidopiperidine-1-carbonyl)-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[5-(4-acetamidopiperidine-1-carbonyl)-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide is CC(=O)NC1CCN(C(=O)c2ccc(C=Cc3n[nH]c4ccccc34)c(NC(=O)c3sccc3C)c2)CC1.
What is the InChIKey of N-[5-(4-acetamidopiperidine-1-carbonyl)-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide?
The InChIKey is FMSUSAOLHIJNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3S/c1-18-13-16-38-27(18)28(36)31-26-17-21(29(37)34-14-11-22(12-15-34)30-19(2)35)8-7-20(26)9-10-25-23-5-3-4-6-24(23)32-33-25/h3-10,13,16-17,22H,11-12,14-15H2,1-2H3,(H,30,35)(H,31,36)(H,32,33).
What are the key properties of N-[5-(4-acetamidopiperidine-1-carbonyl)-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide?
N-[5-(4-acetamidopiperidine-1-carbonyl)-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide has a molecular weight of 527.65 g/mol, XLogP of 5.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-acetamidopiperidine-1-carbonyl)-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 68997012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).