N-[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(1-pyridin-4-ylpiperidin-4-yl)acetamide;hydrochloride

C25H29Cl2N5O5S — CID 22727296

IUPACN-[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(1-pyridin-4-ylpiperidin-4-yl)acetamide;hydrochloride
SMILESCC(=O)N(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)C2=Cc3ccc(Cl)cc3OC2)CC1=O.Cl
InChIInChI=1S/C25H28ClN5O5S.ClH/c1-18(32)31(22-6-10-28(11-7-22)21-4-8-27-9-5-21)30-13-12-29(16-25(30)33)37(34,35)23-14-19-2-3-20(26)15-24(19)36-17-23;/h2-5,8-9,14-15,22H,6-7,10-13,16-17H2,1H3;1H
InChIKeyACAUHINZMDEHSZ-UHFFFAOYSA-N
MW582.51 g/mol
LogP2.80
Rot. Bonds5

About N-[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(1-pyridin-4-ylpiperidin-4-yl)acetamide;hydrochloride

N-[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(1-pyridin-4-ylpiperidin-4-yl)acetamide;hydrochloride (PubChem CID 22727296) has the molecular formula C25H29Cl2N5O5S and a molecular weight of 582.51 g/mol. Its IUPAC name is N-[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(1-pyridin-4-ylpiperidin-4-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(1-pyridin-4-ylpiperidin-4-yl)acetamide;hydrochloride
PubChem CID22727296
Molecular FormulaC25H29Cl2N5O5S
Molecular Weight582.51 g/mol
Exact Mass581.13
IUPAC NameN-[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(1-pyridin-4-ylpiperidin-4-yl)acetamide;hydrochloride
SMILESCC(=O)N(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)C2=Cc3ccc(Cl)cc3OC2)CC1=O.Cl
InChIInChI=1S/C25H28ClN5O5S.ClH/c1-18(32)31(22-6-10-28(11-7-22)21-4-8-27-9-5-21)30-13-12-29(16-25(30)33)37(34,35)23-14-19-2-3-20(26)15-24(19)36-17-23;/h2-5,8-9,14-15,22H,6-7,10-13,16-17H2,1H3;1H
InChIKeyACAUHINZMDEHSZ-UHFFFAOYSA-N
XLogP2.80
TPSA103.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.51
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 17967077
CID 17967077
CID 21948315
CID 21948315
CID 21948316
CID 21948316
CID 22727067
CID 22727067
CID 22727114
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Frequently Asked Questions

What is the IUPAC name of N-[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(1-pyridin-4-ylpiperidin-4-yl)acetamide;hydrochloride?
The IUPAC name of N-[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(1-pyridin-4-ylpiperidin-4-yl)acetamide;hydrochloride (CID 22727296) is N-[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(1-pyridin-4-ylpiperidin-4-yl)acetamide;hydrochloride.
What is the SMILES notation for N-[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(1-pyridin-4-ylpiperidin-4-yl)acetamide;hydrochloride?
The canonical SMILES for N-[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(1-pyridin-4-ylpiperidin-4-yl)acetamide;hydrochloride is CC(=O)N(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)C2=Cc3ccc(Cl)cc3OC2)CC1=O.Cl.
What is the InChIKey of N-[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(1-pyridin-4-ylpiperidin-4-yl)acetamide;hydrochloride?
The InChIKey is ACAUHINZMDEHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O5S.ClH/c1-18(32)31(22-6-10-28(11-7-22)21-4-8-27-9-5-21)30-13-12-29(16-25(30)33)37(34,35)23-14-19-2-3-20(26)15-24(19)36-17-23;/h2-5,8-9,14-15,22H,6-7,10-13,16-17H2,1H3;1H.
What are the key properties of N-[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(1-pyridin-4-ylpiperidin-4-yl)acetamide;hydrochloride?
N-[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(1-pyridin-4-ylpiperidin-4-yl)acetamide;hydrochloride has a molecular weight of 582.51 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(1-pyridin-4-ylpiperidin-4-yl)acetamide;hydrochloride is sourced from PubChem (CID 22727296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).