bis(N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide);N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

C80H95N15O9S8 — CID 165043527

IUPACbis(N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide);N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(-c2cc3c(c([S@@](C)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1.[H]/N=[S@@](\C)c1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2.[H]/N=[S@@](\C)c1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2.[H]/N=[S@](\C)c1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/3C20H24N4O2S2.C20H23N3O3S2/c3*1-10-18(27-20(22-10)23-12(3)25)14-7-15-9-24(11(2)13-5-6-13)19(26)17(15)16(8-14)28(4)21;1-10-18(27-20(21-10)22-12(3)24)14-7-15-9-23(11(2)13-5-6-13)19(25)17(15)16(8-14)28(4)26/h3*7-8,11,13,21H,5-6,9H2,1-4H3,(H,22,23,25);7-8,11,13H,5-6,9H2,1-4H3,(H,21,22,24)/t11-,28+;2*11-,28-;11-,28+/m0000/s1
InChIKeyONEPHUNGYQXSBM-OIXGXBCASA-N
MW1667.27 g/mol
LogP16.17
Rot. Bonds20

About bis(N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide);N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

bis(N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide);N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 165043527) has the molecular formula C80H95N15O9S8 and a molecular weight of 1667.27 g/mol. Its IUPAC name is bis(N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide);N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Namebis(N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide);N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
PubChem CID165043527
Molecular FormulaC80H95N15O9S8
Molecular Weight1667.27 g/mol
Exact Mass1665.52
IUPAC Namebis(N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide);N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(-c2cc3c(c([S@@](C)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1.[H]/N=[S@@](\C)c1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2.[H]/N=[S@@](\C)c1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2.[H]/N=[S@](\C)c1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/3C20H24N4O2S2.C20H23N3O3S2/c3*1-10-18(27-20(22-10)23-12(3)25)14-7-15-9-24(11(2)13-5-6-13)19(26)17(15)16(8-14)28(4)21;1-10-18(27-20(21-10)22-12(3)24)14-7-15-9-23(11(2)13-5-6-13)19(25)17(15)16(8-14)28(4)26/h3*7-8,11,13,21H,5-6,9H2,1-4H3,(H,22,23,25);7-8,11,13H,5-6,9H2,1-4H3,(H,21,22,24)/t11-,28+;2*11-,28-;11-,28+/m0000/s1
InChIKeyONEPHUNGYQXSBM-OIXGXBCASA-N
XLogP16.17
TPSA337.82 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001667.27
LogP ≤ 516.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Analyze bis(N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide);N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide);N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of bis(N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide);N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (CID 165043527) is bis(N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide);N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for bis(N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide);N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for bis(N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide);N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C)c(-c2cc3c(c([S@@](C)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1.[H]/N=[S@@](\C)c1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2.[H]/N=[S@@](\C)c1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2.[H]/N=[S@](\C)c1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2.
What is the InChIKey of bis(N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide);N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is ONEPHUNGYQXSBM-OIXGXBCASA-N. The full InChI is InChI=1S/3C20H24N4O2S2.C20H23N3O3S2/c3*1-10-18(27-20(22-10)23-12(3)25)14-7-15-9-24(11(2)13-5-6-13)19(26)17(15)16(8-14)28(4)21;1-10-18(27-20(21-10)22-12(3)24)14-7-15-9-23(11(2)13-5-6-13)19(25)17(15)16(8-14)28(4)26/h3*7-8,11,13,21H,5-6,9H2,1-4H3,(H,22,23,25);7-8,11,13H,5-6,9H2,1-4H3,(H,21,22,24)/t11-,28+;2*11-,28-;11-,28+/m0000/s1.
What are the key properties of bis(N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide);N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
bis(N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide);N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 1667.27 g/mol, XLogP of 16.17, 20 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(S)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide);N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinimidoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(R)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 165043527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).