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

C24H30N4O3S3 — CID 70883566

IUPACN-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide
SMILESCC(C)N(c1cccc2c1NC(c1ncc(CN3CCC(O)CC3)s1)C2)S(=O)(=O)c1cccs1
InChIInChI=1S/C24H30N4O3S3/c1-16(2)28(34(30,31)22-7-4-12-32-22)21-6-3-5-17-13-20(26-23(17)21)24-25-14-19(33-24)15-27-10-8-18(29)9-11-27/h3-7,12,14,16,18,20,26,29H,8-11,13,15H2,1-2H3
InChIKeyBNDMDJGYGQEZHA-UHFFFAOYSA-N
MW518.73 g/mol
LogP4.47
Rot. Bonds7

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

N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide (PubChem CID 70883566) has the molecular formula C24H30N4O3S3 and a molecular weight of 518.73 g/mol. Its IUPAC name is N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide
PubChem CID70883566
Molecular FormulaC24H30N4O3S3
Molecular Weight518.73 g/mol
Exact Mass518.15
IUPAC NameN-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide
SMILESCC(C)N(c1cccc2c1NC(c1ncc(CN3CCC(O)CC3)s1)C2)S(=O)(=O)c1cccs1
InChIInChI=1S/C24H30N4O3S3/c1-16(2)28(34(30,31)22-7-4-12-32-22)21-6-3-5-17-13-20(26-23(17)21)24-25-14-19(33-24)15-27-10-8-18(29)9-11-27/h3-7,12,14,16,18,20,26,29H,8-11,13,15H2,1-2H3
InChIKeyBNDMDJGYGQEZHA-UHFFFAOYSA-N
XLogP4.47
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.73
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide?
The IUPAC name of N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide (CID 70883566) is N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide?
The canonical SMILES for N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide is CC(C)N(c1cccc2c1NC(c1ncc(CN3CCC(O)CC3)s1)C2)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide?
The InChIKey is BNDMDJGYGQEZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S3/c1-16(2)28(34(30,31)22-7-4-12-32-22)21-6-3-5-17-13-20(26-23(17)21)24-25-14-19(33-24)15-27-10-8-18(29)9-11-27/h3-7,12,14,16,18,20,26,29H,8-11,13,15H2,1-2H3.
What are the key properties of N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide?
N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide has a molecular weight of 518.73 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide is sourced from PubChem (CID 70883566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).