N-[4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide

C22H24N6O2S — CID 55933838

IUPACN-[4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESO=C(NCCN1CCN(c2ncccn2)CC1)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C22H24N6O2S/c29-20(17-4-6-18(7-5-17)26-21(30)19-3-1-16-31-19)23-10-11-27-12-14-28(15-13-27)22-24-8-2-9-25-22/h1-9,16H,10-15H2,(H,23,29)(H,26,30)
InChIKeyCJTBSKWUEHALII-UHFFFAOYSA-N
MW436.54 g/mol
LogP2.34
Rot. Bonds7

About N-[4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide

N-[4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 55933838) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is N-[4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID55933838
Molecular FormulaC22H24N6O2S
Molecular Weight436.54 g/mol
Exact Mass436.17
IUPAC NameN-[4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESO=C(NCCN1CCN(c2ncccn2)CC1)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C22H24N6O2S/c29-20(17-4-6-18(7-5-17)26-21(30)19-3-1-16-31-19)23-10-11-27-12-14-28(15-13-27)22-24-8-2-9-25-22/h1-9,16H,10-15H2,(H,23,29)(H,26,30)
InChIKeyCJTBSKWUEHALII-UHFFFAOYSA-N
XLogP2.34
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-oxo-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]propyl]thiophene-2-carboxamide
CID 55933196
4-tert-butyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39539439
4-(4-methylpyrazol-1-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 55930394
N-(2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide;hydrochloride
CID 2952427
N-[2-[[4-(thiophene-2-carbonylamino)benzoyl]amino]ethyl]furan-2-carboxamide
CID 121062754
4-pyrimidin-2-yl-N-(thiophene-2-carbonyl)piperazine-1-carboxamide
CID 110866230
2-[[4-(thiophene-2-carbonylamino)benzoyl]amino]acetic acid
CID 2731835
N-[4-(4-ethylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 7341667
N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 55483366
N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
CID 91795590
1-(4-ethoxyphenyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
CID 47049542
N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 9473547

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide (CID 55933838) is N-[4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide is O=C(NCCN1CCN(c2ncccn2)CC1)c1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is CJTBSKWUEHALII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S/c29-20(17-4-6-18(7-5-17)26-21(30)19-3-1-16-31-19)23-10-11-27-12-14-28(15-13-27)22-24-8-2-9-25-22/h1-9,16H,10-15H2,(H,23,29)(H,26,30).
What are the key properties of N-[4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide?
N-[4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 436.54 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 55933838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).