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

C29H35N7O4S2 — CID 154982922

IUPAC2-(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
SMILESCNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N4CC(C)(C)NCC4=O)n3)nc2C)cc2c1C(=O)N(C(C)C1CC1)C2
InChIInChI=1S/C29H35N7O4S2/c1-16-26(41-28(32-16)34-22-7-6-8-23(33-22)36-15-29(3,4)31-13-24(36)37)19-11-20-14-35(17(2)18-9-10-18)27(38)25(20)21(12-19)42(39,40)30-5/h6-8,11-12,17-18,30-31H,9-10,13-15H2,1-5H3,(H,32,33,34)
InChIKeyRQLVMAYHFPSXMR-UHFFFAOYSA-N
MW609.78 g/mol
LogP3.63
Rot. Bonds8

About 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

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 (PubChem CID 154982922) has the molecular formula C29H35N7O4S2 and a molecular weight of 609.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID154982922
Molecular FormulaC29H35N7O4S2
Molecular Weight609.78 g/mol
Exact Mass609.22
IUPAC Name2-(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
SMILESCNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N4CC(C)(C)NCC4=O)n3)nc2C)cc2c1C(=O)N(C(C)C1CC1)C2
InChIInChI=1S/C29H35N7O4S2/c1-16-26(41-28(32-16)34-22-7-6-8-23(33-22)36-15-29(3,4)31-13-24(36)37)19-11-20-14-35(17(2)18-9-10-18)27(38)25(20)21(12-19)42(39,40)30-5/h6-8,11-12,17-18,30-31H,9-10,13-15H2,1-5H3,(H,32,33,34)
InChIKeyRQLVMAYHFPSXMR-UHFFFAOYSA-N
XLogP3.63
TPSA136.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.78
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N4CC(C)(C)NCC4=O)n3)nc2C)cc2c1C(=O)N(C(C)C1CC1)C2.
What is the InChIKey of 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?
The InChIKey is RQLVMAYHFPSXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O4S2/c1-16-26(41-28(32-16)34-22-7-6-8-23(33-22)36-15-29(3,4)31-13-24(36)37)19-11-20-14-35(17(2)18-9-10-18)27(38)25(20)21(12-19)42(39,40)30-5/h6-8,11-12,17-18,30-31H,9-10,13-15H2,1-5H3,(H,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 609.78 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154982922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).