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

C29H33N5O4S2 — CID 142308722

IUPAC2-[(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
SMILESCNS(=O)(=O)c1cc(-c2sc(Nc3cccc(/C=C(\C)CC(C)=O)n3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C29H33N5O4S2/c1-16(11-17(2)35)12-23-7-6-8-25(32-23)33-29-31-18(3)27(39-29)21-13-22-15-34(19(4)20-9-10-20)28(36)26(22)24(14-21)40(37,38)30-5/h6-8,12-14,19-20,30H,9-11,15H2,1-5H3,(H,31,32,33)/b16-12+/t19-/m0/s1
InChIKeyQVHJANWYMBXLQA-BAILOTOSSA-N
MW579.75 g/mol
LogP5.30
Rot. Bonds10

About 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

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 (PubChem CID 142308722) has the molecular formula C29H33N5O4S2 and a molecular weight of 579.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID142308722
Molecular FormulaC29H33N5O4S2
Molecular Weight579.75 g/mol
Exact Mass579.20
IUPAC Name2-[(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
SMILESCNS(=O)(=O)c1cc(-c2sc(Nc3cccc(/C=C(\C)CC(C)=O)n3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C29H33N5O4S2/c1-16(11-17(2)35)12-23-7-6-8-25(32-23)33-29-31-18(3)27(39-29)21-13-22-15-34(19(4)20-9-10-20)28(36)26(22)24(14-21)40(37,38)30-5/h6-8,12-14,19-20,30H,9-11,15H2,1-5H3,(H,31,32,33)/b16-12+/t19-/m0/s1
InChIKeyQVHJANWYMBXLQA-BAILOTOSSA-N
XLogP5.30
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.75
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNS(=O)(=O)c1cc(-c2sc(Nc3cccc(/C=C(\C)CC(C)=O)n3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2.
What is the InChIKey of 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?
The InChIKey is QVHJANWYMBXLQA-BAILOTOSSA-N. The full InChI is InChI=1S/C29H33N5O4S2/c1-16(11-17(2)35)12-23-7-6-8-25(32-23)33-29-31-18(3)27(39-29)21-13-22-15-34(19(4)20-9-10-20)28(36)26(22)24(14-21)40(37,38)30-5/h6-8,12-14,19-20,30H,9-11,15H2,1-5H3,(H,31,32,33)/b16-12+/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 579.75 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142308722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).