N-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(phenylsulfamoyl)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

C25H26N4O4S2 — CID 166630432

IUPACN-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(phenylsulfamoyl)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(-c2cc3c(c(S(=O)(=O)Nc4ccccc4)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIInChI=1S/C25H26N4O4S2/c1-14-23(34-25(26-14)27-16(3)30)18-11-19-13-29(15(2)17-9-10-17)24(31)22(19)21(12-18)35(32,33)28-20-7-5-4-6-8-20/h4-8,11-12,15,17,28H,9-10,13H2,1-3H3,(H,26,27,30)/t15-/m0/s1
InChIKeyZCRLGLTZPXORIX-HNNXBMFYSA-N
MW510.64 g/mol
LogP4.63
Rot. Bonds7

About N-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(phenylsulfamoyl)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

N-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(phenylsulfamoyl)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 166630432) has the molecular formula C25H26N4O4S2 and a molecular weight of 510.64 g/mol. Its IUPAC name is N-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(phenylsulfamoyl)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(phenylsulfamoyl)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
PubChem CID166630432
Molecular FormulaC25H26N4O4S2
Molecular Weight510.64 g/mol
Exact Mass510.14
IUPAC NameN-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(phenylsulfamoyl)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(-c2cc3c(c(S(=O)(=O)Nc4ccccc4)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIInChI=1S/C25H26N4O4S2/c1-14-23(34-25(26-14)27-16(3)30)18-11-19-13-29(15(2)17-9-10-17)24(31)22(19)21(12-18)35(32,33)28-20-7-5-4-6-8-20/h4-8,11-12,15,17,28H,9-10,13H2,1-3H3,(H,26,27,30)/t15-/m0/s1
InChIKeyZCRLGLTZPXORIX-HNNXBMFYSA-N
XLogP4.63
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 141754136
CID 141754136
CID 134611894
CID 134611894
CID 134163708
CID 134163708
CID 130406587
CID 130406587
CID 130421765
CID 130421765
CID 130422161
CID 130422161
CID 130422162
CID 130422162
CID 141716977
CID 141716977
CID 141716982
CID 141716982
CID 141754143
CID 141754143
CID 141754149
CID 141754149
CID 141754151
CID 141754151

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(phenylsulfamoyl)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(phenylsulfamoyl)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (CID 166630432) is N-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(phenylsulfamoyl)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(phenylsulfamoyl)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(phenylsulfamoyl)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C)c(-c2cc3c(c(S(=O)(=O)Nc4ccccc4)c2)C(=O)N([C@@H](C)C2CC2)C3)s1.
What is the InChIKey of N-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(phenylsulfamoyl)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is ZCRLGLTZPXORIX-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H26N4O4S2/c1-14-23(34-25(26-14)27-16(3)30)18-11-19-13-29(15(2)17-9-10-17)24(31)22(19)21(12-18)35(32,33)28-20-7-5-4-6-8-20/h4-8,11-12,15,17,28H,9-10,13H2,1-3H3,(H,26,27,30)/t15-/m0/s1.
What are the key properties of N-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(phenylsulfamoyl)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
N-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(phenylsulfamoyl)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 510.64 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(phenylsulfamoyl)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 166630432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).