4-[(9-chloro-2,3-dihydro-1-benzoxepin-4-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one

C24H28ClN5O4S — CID 22727307

IUPAC4-[(9-chloro-2,3-dihydro-1-benzoxepin-4-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one
SMILESO=C1CN(S(=O)(=O)C2=Cc3cccc(Cl)c3OCC2)CCN1NC1CCN(c2ccncc2)CC1
InChIInChI=1S/C24H28ClN5O4S/c25-22-3-1-2-18-16-21(8-15-34-24(18)22)35(32,33)29-13-14-30(23(31)17-29)27-19-6-11-28(12-7-19)20-4-9-26-10-5-20/h1-5,9-10,16,19,27H,6-8,11-15,17H2
InChIKeyLQHHJYYTEIQGKL-UHFFFAOYSA-N
MW518.04 g/mol
LogP2.51
Rot. Bonds5

About 4-[(9-chloro-2,3-dihydro-1-benzoxepin-4-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one

4-[(9-chloro-2,3-dihydro-1-benzoxepin-4-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one (PubChem CID 22727307) has the molecular formula C24H28ClN5O4S and a molecular weight of 518.04 g/mol. Its IUPAC name is 4-[(9-chloro-2,3-dihydro-1-benzoxepin-4-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one.

Molecular Properties

Compound Name4-[(9-chloro-2,3-dihydro-1-benzoxepin-4-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one
PubChem CID22727307
Molecular FormulaC24H28ClN5O4S
Molecular Weight518.04 g/mol
Exact Mass517.16
IUPAC Name4-[(9-chloro-2,3-dihydro-1-benzoxepin-4-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one
SMILESO=C1CN(S(=O)(=O)C2=Cc3cccc(Cl)c3OCC2)CCN1NC1CCN(c2ccncc2)CC1
InChIInChI=1S/C24H28ClN5O4S/c25-22-3-1-2-18-16-21(8-15-34-24(18)22)35(32,33)29-13-14-30(23(31)17-29)27-19-6-11-28(12-7-19)20-4-9-26-10-5-20/h1-5,9-10,16,19,27H,6-8,11-15,17H2
InChIKeyLQHHJYYTEIQGKL-UHFFFAOYSA-N
XLogP2.51
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.04
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(9-chloro-2,3-dihydro-1-benzoxepin-4-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

N-[4-methyl-5-[3-oxo-4-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide
CID 139896400
4-[(E)-2-(4-bromophenyl)ethenyl]sulfonyl-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one
CID 22727069
N-[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(1-pyridin-4-ylpiperidin-4-yl)acetamide;hydrochloride
CID 22727296
4-[(7-bromo-2H-chromen-3-yl)sulfonyl]-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one;hydrochloride
CID 22727174
N-(2,5-dimethylpyrrol-1-yl)-1-pyridin-4-ylpiperidin-4-amine
CID 79101320
2-(1,3-dioxoisoindol-2-yl)-N-(1-pyridin-4-ylpiperidin-4-yl)ethanesulfonamide
CID 66624402
N-(2,5-dichlorophenyl)-1-pyridin-4-ylpiperidin-4-amine
CID 43166964
4-(6-chloronaphthalen-2-yl)sulfonyl-1-[ethyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one
CID 22727119
1-methyl-5-[(1-pyridin-4-ylpiperidin-4-yl)amino]pyridin-2-one
CID 60932217
N-(cyclopropylmethyl)-1-pyridin-4-ylpiperidin-4-amine
CID 43166652
4-pyrrolidin-1-ylpyridine
CID 158456628
4-(7-bromo-2,2-dimethylchromen-3-yl)sulfonyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one
CID 22727067

Frequently Asked Questions

What is the IUPAC name of 4-[(9-chloro-2,3-dihydro-1-benzoxepin-4-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one?
The IUPAC name of 4-[(9-chloro-2,3-dihydro-1-benzoxepin-4-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one (CID 22727307) is 4-[(9-chloro-2,3-dihydro-1-benzoxepin-4-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one.
What is the SMILES notation for 4-[(9-chloro-2,3-dihydro-1-benzoxepin-4-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one?
The canonical SMILES for 4-[(9-chloro-2,3-dihydro-1-benzoxepin-4-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one is O=C1CN(S(=O)(=O)C2=Cc3cccc(Cl)c3OCC2)CCN1NC1CCN(c2ccncc2)CC1.
What is the InChIKey of 4-[(9-chloro-2,3-dihydro-1-benzoxepin-4-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one?
The InChIKey is LQHHJYYTEIQGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O4S/c25-22-3-1-2-18-16-21(8-15-34-24(18)22)35(32,33)29-13-14-30(23(31)17-29)27-19-6-11-28(12-7-19)20-4-9-26-10-5-20/h1-5,9-10,16,19,27H,6-8,11-15,17H2.
What are the key properties of 4-[(9-chloro-2,3-dihydro-1-benzoxepin-4-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one?
4-[(9-chloro-2,3-dihydro-1-benzoxepin-4-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one has a molecular weight of 518.04 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-chloro-2,3-dihydro-1-benzoxepin-4-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one is sourced from PubChem (CID 22727307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).