N-ethyl-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]thiophene-2-sulfonamide

C23H28N4O3S3 — CID 70883583

IUPACN-ethyl-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]thiophene-2-sulfonamide
SMILESCCN(c1cccc2c1NC(c1ncc(CN3CCC(O)CC3)s1)C2)S(=O)(=O)c1cccs1
InChIInChI=1S/C23H28N4O3S3/c1-2-27(33(29,30)21-7-4-12-31-21)20-6-3-5-16-13-19(25-22(16)20)23-24-14-18(32-23)15-26-10-8-17(28)9-11-26/h3-7,12,14,17,19,25,28H,2,8-11,13,15H2,1H3
InChIKeySXVYYCNVQIQRBR-UHFFFAOYSA-N
MW504.70 g/mol
LogP4.09
Rot. Bonds7

About N-ethyl-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]thiophene-2-sulfonamide

N-ethyl-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]thiophene-2-sulfonamide (PubChem CID 70883583) has the molecular formula C23H28N4O3S3 and a molecular weight of 504.70 g/mol. Its IUPAC name is N-ethyl-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]thiophene-2-sulfonamide
PubChem CID70883583
Molecular FormulaC23H28N4O3S3
Molecular Weight504.70 g/mol
Exact Mass504.13
IUPAC NameN-ethyl-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]thiophene-2-sulfonamide
SMILESCCN(c1cccc2c1NC(c1ncc(CN3CCC(O)CC3)s1)C2)S(=O)(=O)c1cccs1
InChIInChI=1S/C23H28N4O3S3/c1-2-27(33(29,30)21-7-4-12-31-21)20-6-3-5-16-13-19(25-22(16)20)23-24-14-18(32-23)15-26-10-8-17(28)9-11-26/h3-7,12,14,17,19,25,28H,2,8-11,13,15H2,1H3
InChIKeySXVYYCNVQIQRBR-UHFFFAOYSA-N
XLogP4.09
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.70
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]thiophene-2-sulfonamide?
The IUPAC name of N-ethyl-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]thiophene-2-sulfonamide (CID 70883583) is N-ethyl-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-ethyl-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-ethyl-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]thiophene-2-sulfonamide is CCN(c1cccc2c1NC(c1ncc(CN3CCC(O)CC3)s1)C2)S(=O)(=O)c1cccs1.
What is the InChIKey of N-ethyl-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]thiophene-2-sulfonamide?
The InChIKey is SXVYYCNVQIQRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S3/c1-2-27(33(29,30)21-7-4-12-31-21)20-6-3-5-16-13-19(25-22(16)20)23-24-14-18(32-23)15-26-10-8-17(28)9-11-26/h3-7,12,14,17,19,25,28H,2,8-11,13,15H2,1H3.
What are the key properties of N-ethyl-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]thiophene-2-sulfonamide?
N-ethyl-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]thiophene-2-sulfonamide has a molecular weight of 504.70 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 70883583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).