(5-chlorothiophen-2-yl) N-[3-hydroxy-2-[[3-(1-methyl-2-oxopiperidin-3-yl)phenyl]methyl]-7H-isoindol-4-ylidene]carbamate

C26H24ClN3O4S — CID 173116138

IUPAC(5-chlorothiophen-2-yl) N-[3-hydroxy-2-[[3-(1-methyl-2-oxopiperidin-3-yl)phenyl]methyl]-7H-isoindol-4-ylidene]carbamate
SMILESCN1CCCC(c2cccc(Cn3cc4c(c3O)C(=NC(=O)Oc3ccc(Cl)s3)C=CC4)c2)C1=O
InChIInChI=1S/C26H24ClN3O4S/c1-29-12-4-8-19(24(29)31)17-6-2-5-16(13-17)14-30-15-18-7-3-9-20(23(18)25(30)32)28-26(33)34-22-11-10-21(27)35-22/h2-3,5-6,9-11,13,15,19,32H,4,7-8,12,14H2,1H3
InChIKeyMBCGJTBSPYGEBZ-UHFFFAOYSA-N
MW510.02 g/mol
LogP5.39
Rot. Bonds4

About (5-chlorothiophen-2-yl) N-[3-hydroxy-2-[[3-(1-methyl-2-oxopiperidin-3-yl)phenyl]methyl]-7H-isoindol-4-ylidene]carbamate

(5-chlorothiophen-2-yl) N-[3-hydroxy-2-[[3-(1-methyl-2-oxopiperidin-3-yl)phenyl]methyl]-7H-isoindol-4-ylidene]carbamate (PubChem CID 173116138) has the molecular formula C26H24ClN3O4S and a molecular weight of 510.02 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl) N-[3-hydroxy-2-[[3-(1-methyl-2-oxopiperidin-3-yl)phenyl]methyl]-7H-isoindol-4-ylidene]carbamate.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl) N-[3-hydroxy-2-[[3-(1-methyl-2-oxopiperidin-3-yl)phenyl]methyl]-7H-isoindol-4-ylidene]carbamate
PubChem CID173116138
Molecular FormulaC26H24ClN3O4S
Molecular Weight510.02 g/mol
Exact Mass509.12
IUPAC Name(5-chlorothiophen-2-yl) N-[3-hydroxy-2-[[3-(1-methyl-2-oxopiperidin-3-yl)phenyl]methyl]-7H-isoindol-4-ylidene]carbamate
SMILESCN1CCCC(c2cccc(Cn3cc4c(c3O)C(=NC(=O)Oc3ccc(Cl)s3)C=CC4)c2)C1=O
InChIInChI=1S/C26H24ClN3O4S/c1-29-12-4-8-19(24(29)31)17-6-2-5-16(13-17)14-30-15-18-7-3-9-20(23(18)25(30)32)28-26(33)34-22-11-10-21(27)35-22/h2-3,5-6,9-11,13,15,19,32H,4,7-8,12,14H2,1H3
InChIKeyMBCGJTBSPYGEBZ-UHFFFAOYSA-N
XLogP5.39
TPSA84.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.02
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 173118443
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(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
3-(3-hydroxyphenyl)-1-propylpiperidin-2-one
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1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
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1-benzyl-3-(3-methoxyphenyl)azepan-2-one
CID 20565337
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(5-chlorothiophen-2-yl) (2S)-4-[(4-aminoquinazolin-7-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 139904196
benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089
1-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]ethanone
CID 83980928
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Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl) N-[3-hydroxy-2-[[3-(1-methyl-2-oxopiperidin-3-yl)phenyl]methyl]-7H-isoindol-4-ylidene]carbamate?
The IUPAC name of (5-chlorothiophen-2-yl) N-[3-hydroxy-2-[[3-(1-methyl-2-oxopiperidin-3-yl)phenyl]methyl]-7H-isoindol-4-ylidene]carbamate (CID 173116138) is (5-chlorothiophen-2-yl) N-[3-hydroxy-2-[[3-(1-methyl-2-oxopiperidin-3-yl)phenyl]methyl]-7H-isoindol-4-ylidene]carbamate.
What is the SMILES notation for (5-chlorothiophen-2-yl) N-[3-hydroxy-2-[[3-(1-methyl-2-oxopiperidin-3-yl)phenyl]methyl]-7H-isoindol-4-ylidene]carbamate?
The canonical SMILES for (5-chlorothiophen-2-yl) N-[3-hydroxy-2-[[3-(1-methyl-2-oxopiperidin-3-yl)phenyl]methyl]-7H-isoindol-4-ylidene]carbamate is CN1CCCC(c2cccc(Cn3cc4c(c3O)C(=NC(=O)Oc3ccc(Cl)s3)C=CC4)c2)C1=O.
What is the InChIKey of (5-chlorothiophen-2-yl) N-[3-hydroxy-2-[[3-(1-methyl-2-oxopiperidin-3-yl)phenyl]methyl]-7H-isoindol-4-ylidene]carbamate?
The InChIKey is MBCGJTBSPYGEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O4S/c1-29-12-4-8-19(24(29)31)17-6-2-5-16(13-17)14-30-15-18-7-3-9-20(23(18)25(30)32)28-26(33)34-22-11-10-21(27)35-22/h2-3,5-6,9-11,13,15,19,32H,4,7-8,12,14H2,1H3.
What are the key properties of (5-chlorothiophen-2-yl) N-[3-hydroxy-2-[[3-(1-methyl-2-oxopiperidin-3-yl)phenyl]methyl]-7H-isoindol-4-ylidene]carbamate?
(5-chlorothiophen-2-yl) N-[3-hydroxy-2-[[3-(1-methyl-2-oxopiperidin-3-yl)phenyl]methyl]-7H-isoindol-4-ylidene]carbamate has a molecular weight of 510.02 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl) N-[3-hydroxy-2-[[3-(1-methyl-2-oxopiperidin-3-yl)phenyl]methyl]-7H-isoindol-4-ylidene]carbamate is sourced from PubChem (CID 173116138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).