2-[4-(1H-imidazol-5-yl)piperidin-1-yl]aniline;N-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-thiophen-2-yl-1,3-thiazole-4-carboxylic acid

C44H44N10O3S4 — CID 158535654

IUPAC2-[4-(1H-imidazol-5-yl)piperidin-1-yl]aniline;N-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-thiophen-2-yl-1,3-thiazole-4-carboxylic acid
SMILESNc1ccccc1N1CCC(c2cnc[nH]2)CC1.O=C(Nc1ccccc1N1CCC(c2cnc[nH]2)CC1)c1csc(-c2cccs2)n1.O=C(O)c1csc(-c2cccs2)n1
InChIInChI=1S/C22H21N5OS2.C14H18N4.C8H5NO2S2/c28-21(18-13-30-22(26-18)20-6-3-11-29-20)25-16-4-1-2-5-19(16)27-9-7-15(8-10-27)17-12-23-14-24-17;15-12-3-1-2-4-14(12)18-7-5-11(6-8-18)13-9-16-10-17-13;10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-6,11-15H,7-10H2,(H,23,24)(H,25,28);1-4,9-11H,5-8,15H2,(H,16,17);1-4H,(H,10,11)
InChIKeyHNXKJPRNNWVJPU-UHFFFAOYSA-N
MW889.17 g/mol
LogP10.18
Rot. Bonds9

About 2-[4-(1H-imidazol-5-yl)piperidin-1-yl]aniline;N-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-thiophen-2-yl-1,3-thiazole-4-carboxylic acid

2-[4-(1H-imidazol-5-yl)piperidin-1-yl]aniline;N-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-thiophen-2-yl-1,3-thiazole-4-carboxylic acid (PubChem CID 158535654) has the molecular formula C44H44N10O3S4 and a molecular weight of 889.17 g/mol. Its IUPAC name is 2-[4-(1H-imidazol-5-yl)piperidin-1-yl]aniline;N-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-thiophen-2-yl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(1H-imidazol-5-yl)piperidin-1-yl]aniline;N-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-thiophen-2-yl-1,3-thiazole-4-carboxylic acid
PubChem CID158535654
Molecular FormulaC44H44N10O3S4
Molecular Weight889.17 g/mol
Exact Mass888.25
IUPAC Name2-[4-(1H-imidazol-5-yl)piperidin-1-yl]aniline;N-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-thiophen-2-yl-1,3-thiazole-4-carboxylic acid
SMILESNc1ccccc1N1CCC(c2cnc[nH]2)CC1.O=C(Nc1ccccc1N1CCC(c2cnc[nH]2)CC1)c1csc(-c2cccs2)n1.O=C(O)c1csc(-c2cccs2)n1
InChIInChI=1S/C22H21N5OS2.C14H18N4.C8H5NO2S2/c28-21(18-13-30-22(26-18)20-6-3-11-29-20)25-16-4-1-2-5-19(16)27-9-7-15(8-10-27)17-12-23-14-24-17;15-12-3-1-2-4-14(12)18-7-5-11(6-8-18)13-9-16-10-17-13;10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-6,11-15H,7-10H2,(H,23,24)(H,25,28);1-4,9-11H,5-8,15H2,(H,16,17);1-4H,(H,10,11)
InChIKeyHNXKJPRNNWVJPU-UHFFFAOYSA-N
XLogP10.18
TPSA182.04 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.17
LogP ≤ 510.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[4-(1H-imidazol-5-yl)piperidin-1-yl]aniline;N-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-thiophen-2-yl-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-imidazol-5-yl)piperidin-1-yl]aniline;N-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-thiophen-2-yl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-(1H-imidazol-5-yl)piperidin-1-yl]aniline;N-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-thiophen-2-yl-1,3-thiazole-4-carboxylic acid (CID 158535654) is 2-[4-(1H-imidazol-5-yl)piperidin-1-yl]aniline;N-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-thiophen-2-yl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-(1H-imidazol-5-yl)piperidin-1-yl]aniline;N-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-thiophen-2-yl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-(1H-imidazol-5-yl)piperidin-1-yl]aniline;N-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-thiophen-2-yl-1,3-thiazole-4-carboxylic acid is Nc1ccccc1N1CCC(c2cnc[nH]2)CC1.O=C(Nc1ccccc1N1CCC(c2cnc[nH]2)CC1)c1csc(-c2cccs2)n1.O=C(O)c1csc(-c2cccs2)n1.
What is the InChIKey of 2-[4-(1H-imidazol-5-yl)piperidin-1-yl]aniline;N-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-thiophen-2-yl-1,3-thiazole-4-carboxylic acid?
The InChIKey is HNXKJPRNNWVJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS2.C14H18N4.C8H5NO2S2/c28-21(18-13-30-22(26-18)20-6-3-11-29-20)25-16-4-1-2-5-19(16)27-9-7-15(8-10-27)17-12-23-14-24-17;15-12-3-1-2-4-14(12)18-7-5-11(6-8-18)13-9-16-10-17-13;10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-6,11-15H,7-10H2,(H,23,24)(H,25,28);1-4,9-11H,5-8,15H2,(H,16,17);1-4H,(H,10,11).
What are the key properties of 2-[4-(1H-imidazol-5-yl)piperidin-1-yl]aniline;N-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-thiophen-2-yl-1,3-thiazole-4-carboxylic acid?
2-[4-(1H-imidazol-5-yl)piperidin-1-yl]aniline;N-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-thiophen-2-yl-1,3-thiazole-4-carboxylic acid has a molecular weight of 889.17 g/mol, XLogP of 10.18, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-imidazol-5-yl)piperidin-1-yl]aniline;N-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2-thiophen-2-yl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 158535654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).