(5-chlorothiophen-2-yl) N-[2-[[3-[3-(2-hydroxypropan-2-yl)-2-oxopiperidin-1-yl]phenyl]methyl]-1-oxo-7,7a-dihydro-3H-isoindol-4-yl]carbamate

C28H30ClN3O5S — CID 68863429

IUPAC(5-chlorothiophen-2-yl) N-[2-[[3-[3-(2-hydroxypropan-2-yl)-2-oxopiperidin-1-yl]phenyl]methyl]-1-oxo-7,7a-dihydro-3H-isoindol-4-yl]carbamate
SMILESCC(C)(O)C1CCCN(c2cccc(CN3CC4=C(NC(=O)Oc5ccc(Cl)s5)C=CCC4C3=O)c2)C1=O
InChIInChI=1S/C28H30ClN3O5S/c1-28(2,36)21-9-5-13-32(26(21)34)18-7-3-6-17(14-18)15-31-16-20-19(25(31)33)8-4-10-22(20)30-27(35)37-24-12-11-23(29)38-24/h3-4,6-7,10-12,14,19,21,36H,5,8-9,13,15-16H2,1-2H3,(H,30,35)
InChIKeyXOKIFBKTYQMEHW-UHFFFAOYSA-N
MW556.08 g/mol
LogP4.88
Rot. Bonds6

About (5-chlorothiophen-2-yl) N-[2-[[3-[3-(2-hydroxypropan-2-yl)-2-oxopiperidin-1-yl]phenyl]methyl]-1-oxo-7,7a-dihydro-3H-isoindol-4-yl]carbamate

(5-chlorothiophen-2-yl) N-[2-[[3-[3-(2-hydroxypropan-2-yl)-2-oxopiperidin-1-yl]phenyl]methyl]-1-oxo-7,7a-dihydro-3H-isoindol-4-yl]carbamate (PubChem CID 68863429) has the molecular formula C28H30ClN3O5S and a molecular weight of 556.08 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl) N-[2-[[3-[3-(2-hydroxypropan-2-yl)-2-oxopiperidin-1-yl]phenyl]methyl]-1-oxo-7,7a-dihydro-3H-isoindol-4-yl]carbamate.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl) N-[2-[[3-[3-(2-hydroxypropan-2-yl)-2-oxopiperidin-1-yl]phenyl]methyl]-1-oxo-7,7a-dihydro-3H-isoindol-4-yl]carbamate
PubChem CID68863429
Molecular FormulaC28H30ClN3O5S
Molecular Weight556.08 g/mol
Exact Mass555.16
IUPAC Name(5-chlorothiophen-2-yl) N-[2-[[3-[3-(2-hydroxypropan-2-yl)-2-oxopiperidin-1-yl]phenyl]methyl]-1-oxo-7,7a-dihydro-3H-isoindol-4-yl]carbamate
SMILESCC(C)(O)C1CCCN(c2cccc(CN3CC4=C(NC(=O)Oc5ccc(Cl)s5)C=CCC4C3=O)c2)C1=O
InChIInChI=1S/C28H30ClN3O5S/c1-28(2,36)21-9-5-13-32(26(21)34)18-7-3-6-17(14-18)15-31-16-20-19(25(31)33)8-4-10-22(20)30-27(35)37-24-12-11-23(29)38-24/h3-4,6-7,10-12,14,19,21,36H,5,8-9,13,15-16H2,1-2H3,(H,30,35)
InChIKeyXOKIFBKTYQMEHW-UHFFFAOYSA-N
XLogP4.88
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.08
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5-chlorothiophen-2-yl) N-[2-[[3-[3-(2-hydroxypropan-2-yl)-2-oxopiperidin-1-yl]phenyl]methyl]-1-oxo-7,7a-dihydro-3H-isoindol-4-yl]carbamate with MolForge

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Related Compounds

5-chloro-N-[2-[[3-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide
CID 70311269
4-[1-(5-chlorothiophen-2-yl)ethenylamino]-2-[[3-(3-hydroxy-2-oxopiperidin-1-yl)phenyl]methyl]-3H-isoindol-1-one
CID 70311286
(5-chlorothiophen-2-yl) N-[3-hydroxy-2-[[3-[2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,3-diazinan-1-yl]phenyl]methyl]-7H-isoindol-4-ylidene]carbamate
CID 173118443
(3S)-1-(3-chlorophenyl)-3-propanoylpiperidin-2-one
CID 125450742
(3S)-3-acetyl-1-(3-ethylphenyl)piperidin-2-one
CID 125457469
5-chloro-N-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide;methane;methanesulfonic acid
CID 159460199
methyl (2S)-1-[1-[(3-chlorophenyl)methyl]-7-oxoazepan-4-yl]pyrrolidine-2-carboxylate
CID 126462190
3,3-dimethyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide
CID 39004153
5-chloro-N-[6-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide
CID 23654100
2-(4-tert-butylphenoxy)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 39517699
(5-chlorothiophen-2-yl) (2S)-4-[(4-aminoquinazolin-7-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 139904196
N-[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-2-(2-methoxyethylamino)acetamide
CID 119814150

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl) N-[2-[[3-[3-(2-hydroxypropan-2-yl)-2-oxopiperidin-1-yl]phenyl]methyl]-1-oxo-7,7a-dihydro-3H-isoindol-4-yl]carbamate?
The IUPAC name of (5-chlorothiophen-2-yl) N-[2-[[3-[3-(2-hydroxypropan-2-yl)-2-oxopiperidin-1-yl]phenyl]methyl]-1-oxo-7,7a-dihydro-3H-isoindol-4-yl]carbamate (CID 68863429) is (5-chlorothiophen-2-yl) N-[2-[[3-[3-(2-hydroxypropan-2-yl)-2-oxopiperidin-1-yl]phenyl]methyl]-1-oxo-7,7a-dihydro-3H-isoindol-4-yl]carbamate.
What is the SMILES notation for (5-chlorothiophen-2-yl) N-[2-[[3-[3-(2-hydroxypropan-2-yl)-2-oxopiperidin-1-yl]phenyl]methyl]-1-oxo-7,7a-dihydro-3H-isoindol-4-yl]carbamate?
The canonical SMILES for (5-chlorothiophen-2-yl) N-[2-[[3-[3-(2-hydroxypropan-2-yl)-2-oxopiperidin-1-yl]phenyl]methyl]-1-oxo-7,7a-dihydro-3H-isoindol-4-yl]carbamate is CC(C)(O)C1CCCN(c2cccc(CN3CC4=C(NC(=O)Oc5ccc(Cl)s5)C=CCC4C3=O)c2)C1=O.
What is the InChIKey of (5-chlorothiophen-2-yl) N-[2-[[3-[3-(2-hydroxypropan-2-yl)-2-oxopiperidin-1-yl]phenyl]methyl]-1-oxo-7,7a-dihydro-3H-isoindol-4-yl]carbamate?
The InChIKey is XOKIFBKTYQMEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O5S/c1-28(2,36)21-9-5-13-32(26(21)34)18-7-3-6-17(14-18)15-31-16-20-19(25(31)33)8-4-10-22(20)30-27(35)37-24-12-11-23(29)38-24/h3-4,6-7,10-12,14,19,21,36H,5,8-9,13,15-16H2,1-2H3,(H,30,35).
What are the key properties of (5-chlorothiophen-2-yl) N-[2-[[3-[3-(2-hydroxypropan-2-yl)-2-oxopiperidin-1-yl]phenyl]methyl]-1-oxo-7,7a-dihydro-3H-isoindol-4-yl]carbamate?
(5-chlorothiophen-2-yl) N-[2-[[3-[3-(2-hydroxypropan-2-yl)-2-oxopiperidin-1-yl]phenyl]methyl]-1-oxo-7,7a-dihydro-3H-isoindol-4-yl]carbamate has a molecular weight of 556.08 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl) N-[2-[[3-[3-(2-hydroxypropan-2-yl)-2-oxopiperidin-1-yl]phenyl]methyl]-1-oxo-7,7a-dihydro-3H-isoindol-4-yl]carbamate is sourced from PubChem (CID 68863429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).