N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[(2R)-2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]acetamide

C21H30N6O3S — CID 124989172

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-2-[(2R)-2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]acetamide
SMILESCN1CCN(c2ccc(NC(=O)CN3CCC[C@@H]3c3[nH]ncc3S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C21H30N6O3S/c1-25-10-12-26(13-11-25)17-7-5-16(6-8-17)23-20(28)15-27-9-3-4-18(27)21-19(14-22-24-21)31(2,29)30/h5-8,14,18H,3-4,9-13,15H2,1-2H3,(H,22,24)(H,23,28)/t18-/m1/s1
InChIKeyOSKDQHCUQSIONI-GOSISDBHSA-N
MW446.58 g/mol
LogP1.34
Rot. Bonds6

About N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[(2R)-2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]acetamide

N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[(2R)-2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]acetamide (PubChem CID 124989172) has the molecular formula C21H30N6O3S and a molecular weight of 446.58 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[(2R)-2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-2-[(2R)-2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]acetamide
PubChem CID124989172
Molecular FormulaC21H30N6O3S
Molecular Weight446.58 g/mol
Exact Mass446.21
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-2-[(2R)-2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]acetamide
SMILESCN1CCN(c2ccc(NC(=O)CN3CCC[C@@H]3c3[nH]ncc3S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C21H30N6O3S/c1-25-10-12-26(13-11-25)17-7-5-16(6-8-17)23-20(28)15-27-9-3-4-18(27)21-19(14-22-24-21)31(2,29)30/h5-8,14,18H,3-4,9-13,15H2,1-2H3,(H,22,24)(H,23,28)/t18-/m1/s1
InChIKeyOSKDQHCUQSIONI-GOSISDBHSA-N
XLogP1.34
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethylpiperidin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 109006402
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(3-methylpiperidin-1-yl)acetamide
CID 109006520
2-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 51176688
2-[(2S)-2-phenylpyrrolidin-1-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 41456404
2-(2-phenylpyrrolidin-1-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 78835208
2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 111496286
2-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 32723022
2-hydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 83768240
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 109004730
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110409810
N-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 50945875
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 17402759

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[(2R)-2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[(2R)-2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]acetamide (CID 124989172) is N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[(2R)-2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[(2R)-2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[(2R)-2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]acetamide is CN1CCN(c2ccc(NC(=O)CN3CCC[C@@H]3c3[nH]ncc3S(C)(=O)=O)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[(2R)-2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]acetamide?
The InChIKey is OSKDQHCUQSIONI-GOSISDBHSA-N. The full InChI is InChI=1S/C21H30N6O3S/c1-25-10-12-26(13-11-25)17-7-5-16(6-8-17)23-20(28)15-27-9-3-4-18(27)21-19(14-22-24-21)31(2,29)30/h5-8,14,18H,3-4,9-13,15H2,1-2H3,(H,22,24)(H,23,28)/t18-/m1/s1.
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[(2R)-2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]acetamide?
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[(2R)-2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]acetamide has a molecular weight of 446.58 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[(2R)-2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 124989172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).