5-chloro-N-[1-hydroxy-2-(3-oxo-3-piperazin-1-ylpropyl)isoindol-4-yl]thiophene-2-carboxamide

C20H21ClN4O3S — CID 91425912

IUPAC5-chloro-N-[1-hydroxy-2-(3-oxo-3-piperazin-1-ylpropyl)isoindol-4-yl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc2c(O)n(CCC(=O)N3CCNCC3)cc12)c1ccc(Cl)s1
InChIInChI=1S/C20H21ClN4O3S/c21-17-5-4-16(29-17)19(27)23-15-3-1-2-13-14(15)12-25(20(13)28)9-6-18(26)24-10-7-22-8-11-24/h1-5,12,22,28H,6-11H2,(H,23,27)
InChIKeyOJFGLANUYRNDCP-UHFFFAOYSA-N
MW432.93 g/mol
LogP3.14
Rot. Bonds5

About 5-chloro-N-[1-hydroxy-2-(3-oxo-3-piperazin-1-ylpropyl)isoindol-4-yl]thiophene-2-carboxamide

5-chloro-N-[1-hydroxy-2-(3-oxo-3-piperazin-1-ylpropyl)isoindol-4-yl]thiophene-2-carboxamide (PubChem CID 91425912) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is 5-chloro-N-[1-hydroxy-2-(3-oxo-3-piperazin-1-ylpropyl)isoindol-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-hydroxy-2-(3-oxo-3-piperazin-1-ylpropyl)isoindol-4-yl]thiophene-2-carboxamide
PubChem CID91425912
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC Name5-chloro-N-[1-hydroxy-2-(3-oxo-3-piperazin-1-ylpropyl)isoindol-4-yl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc2c(O)n(CCC(=O)N3CCNCC3)cc12)c1ccc(Cl)s1
InChIInChI=1S/C20H21ClN4O3S/c21-17-5-4-16(29-17)19(27)23-15-3-1-2-13-14(15)12-25(20(13)28)9-6-18(26)24-10-7-22-8-11-24/h1-5,12,22,28H,6-11H2,(H,23,27)
InChIKeyOJFGLANUYRNDCP-UHFFFAOYSA-N
XLogP3.14
TPSA86.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-[1-oxo-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-isoindol-4-yl]thiophene-2-carboxamide
CID 18440691
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
5-chloro-N-[2-formyl-3-[methyl-(3-oxo-3-piperazin-1-ylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide;ethane
CID 142209577
5-chloro-N-[3-hydroxy-2-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide
CID 91142840
5-chloro-N-[1,3-dihydroxy-2-[(3-iodophenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide
CID 91427146
2-(5-chlorothiophen-2-yl)-1-piperazin-1-ylethanone
CID 82130418
acetyl chloride;N-[2-[2-(1-acetylpiperidin-4-yl)ethyl]-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide;5-chloro-N-[1,3-dioxo-2-(2-piperidin-4-ylethyl)isoindol-4-yl]thiophene-2-carboxamide
CID 158179001
5-chloro-N-(2-ethylphenyl)thiophene-2-carboxamide
CID 7750910
N-(2-hydroxyphenyl)-4-oxo-4-piperazin-1-ylbutanamide
CID 39284489
2-chloro-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 28709231
5-chloro-N-[3-hydroxy-2-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide
CID 91472970
3-chloro-N-[2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]phenyl]benzamide
CID 23908069

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-hydroxy-2-(3-oxo-3-piperazin-1-ylpropyl)isoindol-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[1-hydroxy-2-(3-oxo-3-piperazin-1-ylpropyl)isoindol-4-yl]thiophene-2-carboxamide (CID 91425912) is 5-chloro-N-[1-hydroxy-2-(3-oxo-3-piperazin-1-ylpropyl)isoindol-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[1-hydroxy-2-(3-oxo-3-piperazin-1-ylpropyl)isoindol-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[1-hydroxy-2-(3-oxo-3-piperazin-1-ylpropyl)isoindol-4-yl]thiophene-2-carboxamide is O=C(Nc1cccc2c(O)n(CCC(=O)N3CCNCC3)cc12)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[1-hydroxy-2-(3-oxo-3-piperazin-1-ylpropyl)isoindol-4-yl]thiophene-2-carboxamide?
The InChIKey is OJFGLANUYRNDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c21-17-5-4-16(29-17)19(27)23-15-3-1-2-13-14(15)12-25(20(13)28)9-6-18(26)24-10-7-22-8-11-24/h1-5,12,22,28H,6-11H2,(H,23,27).
What are the key properties of 5-chloro-N-[1-hydroxy-2-(3-oxo-3-piperazin-1-ylpropyl)isoindol-4-yl]thiophene-2-carboxamide?
5-chloro-N-[1-hydroxy-2-(3-oxo-3-piperazin-1-ylpropyl)isoindol-4-yl]thiophene-2-carboxamide has a molecular weight of 432.93 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-hydroxy-2-(3-oxo-3-piperazin-1-ylpropyl)isoindol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 91425912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).