N-[5-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide

C38H44N6O7S2 — CID 23628011

IUPACN-[5-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCOc1ccc(C(CCCNS(=O)(=O)c2sc(NC(C)=O)nc2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C38H44N6O7S2/c1-24-37(52-38(40-24)41-26(3)45)53(48,49)39-18-10-15-30(28-16-17-32(50-4)33(23-28)51-5)44-35(46)29-13-9-14-31(34(29)36(44)47)43-21-19-42(20-22-43)25(2)27-11-7-6-8-12-27/h6-9,11-14,16-17,23,25,30,39H,10,15,18-22H2,1-5H3,(H,40,41,45)/t25-,30?/m1/s1
InChIKeyBBWSETCBMBJOGP-GOWJNXQMSA-N
MW760.94 g/mol
LogP5.41
Rot. Bonds14

About N-[5-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide

N-[5-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 23628011) has the molecular formula C38H44N6O7S2 and a molecular weight of 760.94 g/mol. Its IUPAC name is N-[5-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide
PubChem CID23628011
Molecular FormulaC38H44N6O7S2
Molecular Weight760.94 g/mol
Exact Mass760.27
IUPAC NameN-[5-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCOc1ccc(C(CCCNS(=O)(=O)c2sc(NC(C)=O)nc2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C38H44N6O7S2/c1-24-37(52-38(40-24)41-26(3)45)53(48,49)39-18-10-15-30(28-16-17-32(50-4)33(23-28)51-5)44-35(46)29-13-9-14-31(34(29)36(44)47)43-21-19-42(20-22-43)25(2)27-11-7-6-8-12-27/h6-9,11-14,16-17,23,25,30,39H,10,15,18-22H2,1-5H3,(H,40,41,45)/t25-,30?/m1/s1
InChIKeyBBWSETCBMBJOGP-GOWJNXQMSA-N
XLogP5.41
TPSA150.48 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.94
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide (CID 23628011) is N-[5-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide is COc1ccc(C(CCCNS(=O)(=O)c2sc(NC(C)=O)nc2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of N-[5-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is BBWSETCBMBJOGP-GOWJNXQMSA-N. The full InChI is InChI=1S/C38H44N6O7S2/c1-24-37(52-38(40-24)41-26(3)45)53(48,49)39-18-10-15-30(28-16-17-32(50-4)33(23-28)51-5)44-35(46)29-13-9-14-31(34(29)36(44)47)43-21-19-42(20-22-43)25(2)27-11-7-6-8-12-27/h6-9,11-14,16-17,23,25,30,39H,10,15,18-22H2,1-5H3,(H,40,41,45)/t25-,30?/m1/s1.
What are the key properties of N-[5-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide?
N-[5-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 760.94 g/mol, XLogP of 5.41, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 23628011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).