2-chloro-N-[1-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide

C24H25ClN4O2S — CID 89213751

IUPAC2-chloro-N-[1-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide
SMILESO=C(Nc1cccc2c1CN(CC1CCN(c3ccncc3)CC1)C2=O)C1=CCC(Cl)S1
InChIInChI=1S/C24H25ClN4O2S/c25-22-5-4-21(32-22)23(30)27-20-3-1-2-18-19(20)15-29(24(18)31)14-16-8-12-28(13-9-16)17-6-10-26-11-7-17/h1-4,6-7,10-11,16,22H,5,8-9,12-15H2,(H,27,30)
InChIKeyCUXPAIICAQOIBG-UHFFFAOYSA-N
MW469.01 g/mol
LogP4.48
Rot. Bonds5

About 2-chloro-N-[1-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide

2-chloro-N-[1-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide (PubChem CID 89213751) has the molecular formula C24H25ClN4O2S and a molecular weight of 469.01 g/mol. Its IUPAC name is 2-chloro-N-[1-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[1-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide
PubChem CID89213751
Molecular FormulaC24H25ClN4O2S
Molecular Weight469.01 g/mol
Exact Mass468.14
IUPAC Name2-chloro-N-[1-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide
SMILESO=C(Nc1cccc2c1CN(CC1CCN(c3ccncc3)CC1)C2=O)C1=CCC(Cl)S1
InChIInChI=1S/C24H25ClN4O2S/c25-22-5-4-21(32-22)23(30)27-20-3-1-2-18-19(20)15-29(24(18)31)14-16-8-12-28(13-9-16)17-6-10-26-11-7-17/h1-4,6-7,10-11,16,22H,5,8-9,12-15H2,(H,27,30)
InChIKeyCUXPAIICAQOIBG-UHFFFAOYSA-N
XLogP4.48
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.01
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide
CID 163896997
3-chloro-N-[1-oxo-2-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
CID 87957740
N-phenyl-2-(1-pyridin-4-ylpiperidin-4-yl)acetamide
CID 140968172
5-chloro-N-[3-oxo-2-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1H-isoindol-4-yl]thiophene-2-carboxamide
CID 18440720
4-methoxy-N-[2-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoylamino]phenyl]benzamide
CID 10600007
2-(1-pyridin-4-ylpiperidin-4-yl)acetyl chloride;hydrochloride
CID 22721805
2-chloro-N-[3-[[2-(1-pyridin-4-ylpiperidin-4-yl)acetyl]amino]phenyl]benzamide
CID 11998404
2-(7-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-(2,3,5,6-tetrahydro-1,4-diazepin-4-yl)-3-pyridinyl]-2,3-dihydrothiophene-5-carboxamide
CID 123912942
3-chloro-N-[1-oxo-2-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
CID 87890724
N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-2-(trifluoromethyl)benzamide
CID 86263573
2-(1-pyridin-4-ylpiperidin-4-yl)acetate
CID 18918250
5-methyl-N-[3-oxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1H-isoindol-4-yl]thiophene-2-carboxamide
CID 142209597

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide?
The IUPAC name of 2-chloro-N-[1-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide (CID 89213751) is 2-chloro-N-[1-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide.
What is the SMILES notation for 2-chloro-N-[1-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide?
The canonical SMILES for 2-chloro-N-[1-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide is O=C(Nc1cccc2c1CN(CC1CCN(c3ccncc3)CC1)C2=O)C1=CCC(Cl)S1.
What is the InChIKey of 2-chloro-N-[1-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide?
The InChIKey is CUXPAIICAQOIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2S/c25-22-5-4-21(32-22)23(30)27-20-3-1-2-18-19(20)15-29(24(18)31)14-16-8-12-28(13-9-16)17-6-10-26-11-7-17/h1-4,6-7,10-11,16,22H,5,8-9,12-15H2,(H,27,30).
What are the key properties of 2-chloro-N-[1-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide?
2-chloro-N-[1-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide has a molecular weight of 469.01 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide is sourced from PubChem (CID 89213751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).