2-[(1S)-1-cyclopropylethyl]-N,N-dimethyl-6-[4-methyl-2-(2-oxopropyl)-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide

C22H27N3O4S2 — CID 160636927

IUPAC2-[(1S)-1-cyclopropylethyl]-N,N-dimethyl-6-[4-methyl-2-(2-oxopropyl)-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide
SMILESCC(=O)Cc1nc(C)c(-c2cc3c(c(S(=O)(=O)N(C)C)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIInChI=1S/C22H27N3O4S2/c1-12(26)8-19-23-13(2)21(30-19)16-9-17-11-25(14(3)15-6-7-15)22(27)20(17)18(10-16)31(28,29)24(4)5/h9-10,14-15H,6-8,11H2,1-5H3/t14-/m0/s1
InChIKeyRIQSKJSZSYRXCE-AWEZNQCLSA-N
MW461.61 g/mol
LogP3.25
Rot. Bonds7

About 2-[(1S)-1-cyclopropylethyl]-N,N-dimethyl-6-[4-methyl-2-(2-oxopropyl)-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide

2-[(1S)-1-cyclopropylethyl]-N,N-dimethyl-6-[4-methyl-2-(2-oxopropyl)-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide (PubChem CID 160636927) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 2-[(1S)-1-cyclopropylethyl]-N,N-dimethyl-6-[4-methyl-2-(2-oxopropyl)-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide.

Molecular Properties

Compound Name2-[(1S)-1-cyclopropylethyl]-N,N-dimethyl-6-[4-methyl-2-(2-oxopropyl)-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide
PubChem CID160636927
Molecular FormulaC22H27N3O4S2
Molecular Weight461.61 g/mol
Exact Mass461.14
IUPAC Name2-[(1S)-1-cyclopropylethyl]-N,N-dimethyl-6-[4-methyl-2-(2-oxopropyl)-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide
SMILESCC(=O)Cc1nc(C)c(-c2cc3c(c(S(=O)(=O)N(C)C)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIInChI=1S/C22H27N3O4S2/c1-12(26)8-19-23-13(2)21(30-19)16-9-17-11-25(14(3)15-6-7-15)22(27)20(17)18(10-16)31(28,29)24(4)5/h9-10,14-15H,6-8,11H2,1-5H3/t14-/m0/s1
InChIKeyRIQSKJSZSYRXCE-AWEZNQCLSA-N
XLogP3.25
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyclopropylethyl]-N,N-dimethyl-6-[4-methyl-2-(2-oxopropyl)-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide?
The IUPAC name of 2-[(1S)-1-cyclopropylethyl]-N,N-dimethyl-6-[4-methyl-2-(2-oxopropyl)-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide (CID 160636927) is 2-[(1S)-1-cyclopropylethyl]-N,N-dimethyl-6-[4-methyl-2-(2-oxopropyl)-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide.
What is the SMILES notation for 2-[(1S)-1-cyclopropylethyl]-N,N-dimethyl-6-[4-methyl-2-(2-oxopropyl)-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide?
The canonical SMILES for 2-[(1S)-1-cyclopropylethyl]-N,N-dimethyl-6-[4-methyl-2-(2-oxopropyl)-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide is CC(=O)Cc1nc(C)c(-c2cc3c(c(S(=O)(=O)N(C)C)c2)C(=O)N([C@@H](C)C2CC2)C3)s1.
What is the InChIKey of 2-[(1S)-1-cyclopropylethyl]-N,N-dimethyl-6-[4-methyl-2-(2-oxopropyl)-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide?
The InChIKey is RIQSKJSZSYRXCE-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H27N3O4S2/c1-12(26)8-19-23-13(2)21(30-19)16-9-17-11-25(14(3)15-6-7-15)22(27)20(17)18(10-16)31(28,29)24(4)5/h9-10,14-15H,6-8,11H2,1-5H3/t14-/m0/s1.
What are the key properties of 2-[(1S)-1-cyclopropylethyl]-N,N-dimethyl-6-[4-methyl-2-(2-oxopropyl)-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide?
2-[(1S)-1-cyclopropylethyl]-N,N-dimethyl-6-[4-methyl-2-(2-oxopropyl)-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide has a molecular weight of 461.61 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-cyclopropylethyl]-N,N-dimethyl-6-[4-methyl-2-(2-oxopropyl)-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide is sourced from PubChem (CID 160636927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).