2-(1-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-[(3R)-3-methyl-2-oxopiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide

C28H33N7O4S2 — CID 154982907

IUPAC2-(1-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-[(3R)-3-methyl-2-oxopiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide
SMILESCNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N4CCN[C@H](C)C4=O)n3)nc2C)cc2c1C(=O)N(C(C)C1CC1)C2
InChIInChI=1S/C28H33N7O4S2/c1-15-25(40-28(31-15)33-22-6-5-7-23(32-22)34-11-10-30-16(2)26(34)36)19-12-20-14-35(17(3)18-8-9-18)27(37)24(20)21(13-19)41(38,39)29-4/h5-7,12-13,16-18,29-30H,8-11,14H2,1-4H3,(H,31,32,33)/t16-,17?/m1/s1
InChIKeyKRJCGMRLWBVONG-TZHYSIJRSA-N
MW595.75 g/mol
LogP3.24
Rot. Bonds8

About 2-(1-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-[(3R)-3-methyl-2-oxopiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide

2-(1-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-[(3R)-3-methyl-2-oxopiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide (PubChem CID 154982907) has the molecular formula C28H33N7O4S2 and a molecular weight of 595.75 g/mol. Its IUPAC name is 2-(1-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-[(3R)-3-methyl-2-oxopiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide.

Molecular Properties

Compound Name2-(1-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-[(3R)-3-methyl-2-oxopiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide
PubChem CID154982907
Molecular FormulaC28H33N7O4S2
Molecular Weight595.75 g/mol
Exact Mass595.20
IUPAC Name2-(1-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-[(3R)-3-methyl-2-oxopiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide
SMILESCNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N4CCN[C@H](C)C4=O)n3)nc2C)cc2c1C(=O)N(C(C)C1CC1)C2
InChIInChI=1S/C28H33N7O4S2/c1-15-25(40-28(31-15)33-22-6-5-7-23(32-22)34-11-10-30-16(2)26(34)36)19-12-20-14-35(17(3)18-8-9-18)27(37)24(20)21(13-19)41(38,39)29-4/h5-7,12-13,16-18,29-30H,8-11,14H2,1-4H3,(H,31,32,33)/t16-,17?/m1/s1
InChIKeyKRJCGMRLWBVONG-TZHYSIJRSA-N
XLogP3.24
TPSA136.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.75
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-(1-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-[(3R)-3-methyl-2-oxopiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

2-(1-cyclopropylethyl)-6-[2-[[6-(5,5-dimethyl-2-oxopiperazin-1-yl)-2-pyridinyl]amino]-4-methyl-1,3-thiazol-5-yl]-N-methyl-3-oxo-1H-isoindole-4-sulfonamide
CID 154982922
4-[6-[[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-5-oxo-1,4-diazepane-1-carboxylic acid
CID 154983000
2-(1-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-[(2R)-2-methyl-6-oxopiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide
CID 154982942
2-[(1S)-1-cyclopropylethyl]-N-methyl-6-[4-methyl-2-[[6-[(E)-2-methyl-4-oxopent-1-enyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide
CID 142308722
2-[(1S)-1-cyclopropylethyl]-6-[2-[[6-[(2-ethoxy-1-hydroxyethyl)-methylamino]-2-pyridinyl]amino]-4-methyl-1,3-thiazol-5-yl]-N-methyl-3-oxo-1H-isoindole-4-sulfonamide
CID 166703157
5-[2-(1-cyclopropylethyl)-7-[methylamino(dimethylidene)-λ6-sulfanyl]-1-methylidene-3H-isoindol-5-yl]-4-methyl-N-[6-(2-methylidenepiperazin-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine
CID 142308736
2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxopropyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one
CID 158728279
2-(2-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-(2-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide
CID 134366781
N-[5-[2-(1-cyclopropylethyl)-1-oxo-7-(propan-2-ylsulfamoyl)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 154982973
6-[4-methyl-2-[[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-N-propan-2-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-isoindole-4-sulfonamide
CID 142752515
5-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one
CID 134367447
N-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfonimidoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 164810415

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-[(3R)-3-methyl-2-oxopiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide?
The IUPAC name of 2-(1-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-[(3R)-3-methyl-2-oxopiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide (CID 154982907) is 2-(1-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-[(3R)-3-methyl-2-oxopiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide.
What is the SMILES notation for 2-(1-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-[(3R)-3-methyl-2-oxopiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide?
The canonical SMILES for 2-(1-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-[(3R)-3-methyl-2-oxopiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide is CNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N4CCN[C@H](C)C4=O)n3)nc2C)cc2c1C(=O)N(C(C)C1CC1)C2.
What is the InChIKey of 2-(1-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-[(3R)-3-methyl-2-oxopiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide?
The InChIKey is KRJCGMRLWBVONG-TZHYSIJRSA-N. The full InChI is InChI=1S/C28H33N7O4S2/c1-15-25(40-28(31-15)33-22-6-5-7-23(32-22)34-11-10-30-16(2)26(34)36)19-12-20-14-35(17(3)18-8-9-18)27(37)24(20)21(13-19)41(38,39)29-4/h5-7,12-13,16-18,29-30H,8-11,14H2,1-4H3,(H,31,32,33)/t16-,17?/m1/s1.
What are the key properties of 2-(1-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-[(3R)-3-methyl-2-oxopiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide?
2-(1-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-[(3R)-3-methyl-2-oxopiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide has a molecular weight of 595.75 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-[(3R)-3-methyl-2-oxopiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide is sourced from PubChem (CID 154982907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).