N-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide;hydrochloride

C25H30ClN5O4S2 — CID 157389142

IUPACN-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide;hydrochloride
SMILESCl.O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4cccc(CN5CCCC5)c4)cc3)CC2)s1
InChIInChI=1S/C25H29N5O4S2.ClH/c31-24(27-32)23-17-26-25(35-23)29-12-14-30(15-13-29)36(33,34)22-8-6-20(7-9-22)21-5-3-4-19(16-21)18-28-10-1-2-11-28;/h3-9,16-17,32H,1-2,10-15,18H2,(H,27,31);1H
InChIKeyXUTSJSZVIJHUIX-UHFFFAOYSA-N
MW564.13 g/mol
LogP3.46
Rot. Bonds7

About N-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide;hydrochloride

N-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide;hydrochloride (PubChem CID 157389142) has the molecular formula C25H30ClN5O4S2 and a molecular weight of 564.13 g/mol. Its IUPAC name is N-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide;hydrochloride
PubChem CID157389142
Molecular FormulaC25H30ClN5O4S2
Molecular Weight564.13 g/mol
Exact Mass563.14
IUPAC NameN-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide;hydrochloride
SMILESCl.O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4cccc(CN5CCCC5)c4)cc3)CC2)s1
InChIInChI=1S/C25H29N5O4S2.ClH/c31-24(27-32)23-17-26-25(35-23)29-12-14-30(15-13-29)36(33,34)22-8-6-20(7-9-22)21-5-3-4-19(16-21)18-28-10-1-2-11-28;/h3-9,16-17,32H,1-2,10-15,18H2,(H,27,31);1H
InChIKeyXUTSJSZVIJHUIX-UHFFFAOYSA-N
XLogP3.46
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.13
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-2-[4-(4-pyrrolidin-1-ylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 11178108
2-(4-benzylpiperazin-1-yl)-N-hydroxy-1,3-thiazole-5-carboxamide
CID 11631108
N-hydroxy-2-[4-[4-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
CID 58844945
2-[4-[2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxy-1,3-thiazole-5-carboxamide;hydroxylamine
CID 172831440
N-hydroxy-2-[4-[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
CID 58845103
hydroxylamine;2-[4-(4-thiophen-2-ylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 172709215
N-hydroxy-2-[1-(4-phenylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-5-carboxamide
CID 59679254
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-hydroxy-1,3-thiazole-5-carboxamide;2-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-N-hydroxy-1,3-thiazole-5-carboxamide
CID 159120760
2-[4-[3-[3-[2-(dimethylamino)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 24803669
2-[4-[[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 143641628
2-[4-[2-[2-(pyrrolidin-1-ylmethyl)thiophen-3-yl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 69089474
4-[4-[(3-pyridin-4-ylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 91800813

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide;hydrochloride?
The IUPAC name of N-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide;hydrochloride (CID 157389142) is N-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide;hydrochloride?
The canonical SMILES for N-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide;hydrochloride is Cl.O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4cccc(CN5CCCC5)c4)cc3)CC2)s1.
What is the InChIKey of N-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide;hydrochloride?
The InChIKey is XUTSJSZVIJHUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S2.ClH/c31-24(27-32)23-17-26-25(35-23)29-12-14-30(15-13-29)36(33,34)22-8-6-20(7-9-22)21-5-3-4-19(16-21)18-28-10-1-2-11-28;/h3-9,16-17,32H,1-2,10-15,18H2,(H,27,31);1H.
What are the key properties of N-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide;hydrochloride?
N-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide;hydrochloride has a molecular weight of 564.13 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 157389142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).