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

C28H36N6O5S2 — CID 166703157

IUPAC2-[(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
SMILESCCOCC(O)N(C)c1cccc(Nc2nc(C)c(-c3cc4c(c(S(=O)(=O)NC)c3)C(=O)N([C@@H](C)C3CC3)C4)s2)n1
InChIInChI=1S/C28H36N6O5S2/c1-6-39-15-24(35)33(5)23-9-7-8-22(31-23)32-28-30-16(2)26(40-28)19-12-20-14-34(17(3)18-10-11-18)27(36)25(20)21(13-19)41(37,38)29-4/h7-9,12-13,17-18,24,29,35H,6,10-11,14-15H2,1-5H3,(H,30,31,32)/t17-,24?/m0/s1
InChIKeyVQXNPUKWWJTMGZ-KEJDIYNNSA-N
MW600.77 g/mol
LogP3.71
Rot. Bonds12

About 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

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 (PubChem CID 166703157) has the molecular formula C28H36N6O5S2 and a molecular weight of 600.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID166703157
Molecular FormulaC28H36N6O5S2
Molecular Weight600.77 g/mol
Exact Mass600.22
IUPAC Name2-[(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
SMILESCCOCC(O)N(C)c1cccc(Nc2nc(C)c(-c3cc4c(c(S(=O)(=O)NC)c3)C(=O)N([C@@H](C)C3CC3)C4)s2)n1
InChIInChI=1S/C28H36N6O5S2/c1-6-39-15-24(35)33(5)23-9-7-8-22(31-23)32-28-30-16(2)26(40-28)19-12-20-14-34(17(3)18-10-11-18)27(36)25(20)21(13-19)41(37,38)29-4/h7-9,12-13,17-18,24,29,35H,6,10-11,14-15H2,1-5H3,(H,30,31,32)/t17-,24?/m0/s1
InChIKeyVQXNPUKWWJTMGZ-KEJDIYNNSA-N
XLogP3.71
TPSA136.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.77
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOCC(O)N(C)c1cccc(Nc2nc(C)c(-c3cc4c(c(S(=O)(=O)NC)c3)C(=O)N([C@@H](C)C3CC3)C4)s2)n1.
What is the InChIKey of 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?
The InChIKey is VQXNPUKWWJTMGZ-KEJDIYNNSA-N. The full InChI is InChI=1S/C28H36N6O5S2/c1-6-39-15-24(35)33(5)23-9-7-8-22(31-23)32-28-30-16(2)26(40-28)19-12-20-14-34(17(3)18-10-11-18)27(36)25(20)21(13-19)41(37,38)29-4/h7-9,12-13,17-18,24,29,35H,6,10-11,14-15H2,1-5H3,(H,30,31,32)/t17-,24?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 600.77 g/mol, XLogP of 3.71, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166703157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).