N-[2-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethenylthiophene-2-sulfonamide

C25H28N4O4S3 — CID 163664287

IUPACN-[2-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethenylthiophene-2-sulfonamide
SMILESC=CN(c1cccc2cc(C3=NCC(CC(=O)N4C[C@@H](C)O[C@@H](C)C4)S3)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C25H28N4O4S3/c1-4-29(36(31,32)23-9-6-10-34-23)21-8-5-7-18-11-20(27-24(18)21)25-26-13-19(35-25)12-22(30)28-14-16(2)33-17(3)15-28/h4-11,16-17,19,27H,1,12-15H2,2-3H3/t16-,17+,19?
InChIKeyIXBBCAAKDVBHCP-JJTKIYQPSA-N
MW544.72 g/mol
LogP4.46
Rot. Bonds7

About N-[2-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethenylthiophene-2-sulfonamide

N-[2-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethenylthiophene-2-sulfonamide (PubChem CID 163664287) has the molecular formula C25H28N4O4S3 and a molecular weight of 544.72 g/mol. Its IUPAC name is N-[2-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethenylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethenylthiophene-2-sulfonamide
PubChem CID163664287
Molecular FormulaC25H28N4O4S3
Molecular Weight544.72 g/mol
Exact Mass544.13
IUPAC NameN-[2-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethenylthiophene-2-sulfonamide
SMILESC=CN(c1cccc2cc(C3=NCC(CC(=O)N4C[C@@H](C)O[C@@H](C)C4)S3)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C25H28N4O4S3/c1-4-29(36(31,32)23-9-6-10-34-23)21-8-5-7-18-11-20(27-24(18)21)25-26-13-19(35-25)12-22(30)28-14-16(2)33-17(3)15-28/h4-11,16-17,19,27H,1,12-15H2,2-3H3/t16-,17+,19?
InChIKeyIXBBCAAKDVBHCP-JJTKIYQPSA-N
XLogP4.46
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.72
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethenylthiophene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethenylthiophene-2-sulfonamide?
The IUPAC name of N-[2-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethenylthiophene-2-sulfonamide (CID 163664287) is N-[2-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethenylthiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethenylthiophene-2-sulfonamide?
The canonical SMILES for N-[2-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethenylthiophene-2-sulfonamide is C=CN(c1cccc2cc(C3=NCC(CC(=O)N4C[C@@H](C)O[C@@H](C)C4)S3)[nH]c12)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[2-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethenylthiophene-2-sulfonamide?
The InChIKey is IXBBCAAKDVBHCP-JJTKIYQPSA-N. The full InChI is InChI=1S/C25H28N4O4S3/c1-4-29(36(31,32)23-9-6-10-34-23)21-8-5-7-18-11-20(27-24(18)21)25-26-13-19(35-25)12-22(30)28-14-16(2)33-17(3)15-28/h4-11,16-17,19,27H,1,12-15H2,2-3H3/t16-,17+,19?.
What are the key properties of N-[2-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethenylthiophene-2-sulfonamide?
N-[2-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethenylthiophene-2-sulfonamide has a molecular weight of 544.72 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethenylthiophene-2-sulfonamide is sourced from PubChem (CID 163664287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).