3-chloro-N-[1-oxo-2-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide

C29H25ClN4O2S — CID 87890724

IUPAC3-chloro-N-[1-oxo-2-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
SMILESO=C(Nc1cccc2c1CN(Cc1cccc(CNCc3ccncc3)c1)C2=O)C1=CC(Cl)=CCC1=S
InChIInChI=1S/C29H25ClN4O2S/c30-22-7-8-27(37)24(14-22)28(35)33-26-6-2-5-23-25(26)18-34(29(23)36)17-21-4-1-3-20(13-21)16-32-15-19-9-11-31-12-10-19/h1-7,9-14,32H,8,15-18H2,(H,33,35)
InChIKeyOSMSGCSDZJNXJU-UHFFFAOYSA-N
MW529.07 g/mol
LogP5.29
Rot. Bonds8

About 3-chloro-N-[1-oxo-2-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide

3-chloro-N-[1-oxo-2-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide (PubChem CID 87890724) has the molecular formula C29H25ClN4O2S and a molecular weight of 529.07 g/mol. Its IUPAC name is 3-chloro-N-[1-oxo-2-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[1-oxo-2-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
PubChem CID87890724
Molecular FormulaC29H25ClN4O2S
Molecular Weight529.07 g/mol
Exact Mass528.14
IUPAC Name3-chloro-N-[1-oxo-2-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
SMILESO=C(Nc1cccc2c1CN(Cc1cccc(CNCc3ccncc3)c1)C2=O)C1=CC(Cl)=CCC1=S
InChIInChI=1S/C29H25ClN4O2S/c30-22-7-8-27(37)24(14-22)28(35)33-26-6-2-5-23-25(26)18-34(29(23)36)17-21-4-1-3-20(13-21)16-32-15-19-9-11-31-12-10-19/h1-7,9-14,32H,8,15-18H2,(H,33,35)
InChIKeyOSMSGCSDZJNXJU-UHFFFAOYSA-N
XLogP5.29
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.07
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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-[2-[[3-[(carbamoylamino)methyl]phenyl]methyl]-3-oxo-1H-isoindol-4-yl]-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
CID 87890547
3-chloro-N-[1,3-dioxo-2-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
CID 87958042
5-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide
CID 22337089
5-chloro-N-[2-[[3-[(4-fluoroanilino)methyl]phenyl]methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide
CID 22337087
2-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide
CID 163896997
3-chloro-N-(3-hydroxy-1-oxo-2,3-dihydroisoindol-4-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
CID 87893347
2-chloro-N-[1-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3H-isoindol-4-yl]-2,3-dihydrothiophene-5-carboxamide
CID 89213751
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CID 109055210
N-(2-chlorophenyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9032159
2-benzyl-5-pyridin-3-yl-3,4-dihydroisoquinolin-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-oxo-2-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 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) is 3-chloro-N-[1-oxo-2-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 3-chloro-N-[1-oxo-2-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 3-chloro-N-[1-oxo-2-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide is O=C(Nc1cccc2c1CN(Cc1cccc(CNCc3ccncc3)c1)C2=O)C1=CC(Cl)=CCC1=S.
What is the InChIKey of 3-chloro-N-[1-oxo-2-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?
The InChIKey is OSMSGCSDZJNXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O2S/c30-22-7-8-27(37)24(14-22)28(35)33-26-6-2-5-23-25(26)18-34(29(23)36)17-21-4-1-3-20(13-21)16-32-15-19-9-11-31-12-10-19/h1-7,9-14,32H,8,15-18H2,(H,33,35).
What are the key properties of 3-chloro-N-[1-oxo-2-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?
3-chloro-N-[1-oxo-2-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide has a molecular weight of 529.07 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-oxo-2-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 87890724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).