5-chloro-N-[1-hydroxy-2-[[3-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide

C25H23ClN4O2S — CID 91036068

IUPAC5-chloro-N-[1-hydroxy-2-[[3-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide
SMILESCN1CCN=C1Cc1cccc(Cn2cc3c(NC(=O)c4ccc(Cl)s4)cccc3c2O)c1
InChIInChI=1S/C25H23ClN4O2S/c1-29-11-10-27-23(29)13-16-4-2-5-17(12-16)14-30-15-19-18(25(30)32)6-3-7-20(19)28-24(31)21-8-9-22(26)33-21/h2-9,12,15,32H,10-11,13-14H2,1H3,(H,28,31)
InChIKeyNIYJFAZYODMFDG-UHFFFAOYSA-N
MW479.01 g/mol
LogP5.25
Rot. Bonds6

About 5-chloro-N-[1-hydroxy-2-[[3-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide

5-chloro-N-[1-hydroxy-2-[[3-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide (PubChem CID 91036068) has the molecular formula C25H23ClN4O2S and a molecular weight of 479.01 g/mol. Its IUPAC name is 5-chloro-N-[1-hydroxy-2-[[3-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-hydroxy-2-[[3-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide
PubChem CID91036068
Molecular FormulaC25H23ClN4O2S
Molecular Weight479.01 g/mol
Exact Mass478.12
IUPAC Name5-chloro-N-[1-hydroxy-2-[[3-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide
SMILESCN1CCN=C1Cc1cccc(Cn2cc3c(NC(=O)c4ccc(Cl)s4)cccc3c2O)c1
InChIInChI=1S/C25H23ClN4O2S/c1-29-11-10-27-23(29)13-16-4-2-5-17(12-16)14-30-15-19-18(25(30)32)6-3-7-20(19)28-24(31)21-8-9-22(26)33-21/h2-9,12,15,32H,10-11,13-14H2,1H3,(H,28,31)
InChIKeyNIYJFAZYODMFDG-UHFFFAOYSA-N
XLogP5.25
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.01
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-hydroxy-2-[[3-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[1-hydroxy-2-[[3-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide (CID 91036068) is 5-chloro-N-[1-hydroxy-2-[[3-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[1-hydroxy-2-[[3-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[1-hydroxy-2-[[3-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide is CN1CCN=C1Cc1cccc(Cn2cc3c(NC(=O)c4ccc(Cl)s4)cccc3c2O)c1.
What is the InChIKey of 5-chloro-N-[1-hydroxy-2-[[3-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide?
The InChIKey is NIYJFAZYODMFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2S/c1-29-11-10-27-23(29)13-16-4-2-5-17(12-16)14-30-15-19-18(25(30)32)6-3-7-20(19)28-24(31)21-8-9-22(26)33-21/h2-9,12,15,32H,10-11,13-14H2,1H3,(H,28,31).
What are the key properties of 5-chloro-N-[1-hydroxy-2-[[3-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide?
5-chloro-N-[1-hydroxy-2-[[3-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide has a molecular weight of 479.01 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-hydroxy-2-[[3-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 91036068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).