N-[2-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide

C24H28N4O2S3 — CID 59136133

IUPACN-[2-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide
SMILESCC(C)N(c1cccc2cc(-c3ncc(CN4CCCCC4)s3)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C24H28N4O2S3/c1-17(2)28(33(29,30)22-10-7-13-31-22)21-9-6-8-18-14-20(26-23(18)21)24-25-15-19(32-24)16-27-11-4-3-5-12-27/h6-10,13-15,17,26H,3-5,11-12,16H2,1-2H3
InChIKeyBKJJMZJEDGNISE-UHFFFAOYSA-N
MW500.72 g/mol
LogP5.94
Rot. Bonds7

About N-[2-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide

N-[2-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide (PubChem CID 59136133) has the molecular formula C24H28N4O2S3 and a molecular weight of 500.72 g/mol. Its IUPAC name is N-[2-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide
PubChem CID59136133
Molecular FormulaC24H28N4O2S3
Molecular Weight500.72 g/mol
Exact Mass500.14
IUPAC NameN-[2-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide
SMILESCC(C)N(c1cccc2cc(-c3ncc(CN4CCCCC4)s3)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C24H28N4O2S3/c1-17(2)28(33(29,30)22-10-7-13-31-22)21-9-6-8-18-14-20(26-23(18)21)24-25-15-19(32-24)16-27-11-4-3-5-12-27/h6-10,13-15,17,26H,3-5,11-12,16H2,1-2H3
InChIKeyBKJJMZJEDGNISE-UHFFFAOYSA-N
XLogP5.94
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide?
The IUPAC name of N-[2-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide (CID 59136133) is N-[2-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide?
The canonical SMILES for N-[2-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide is CC(C)N(c1cccc2cc(-c3ncc(CN4CCCCC4)s3)[nH]c12)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[2-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide?
The InChIKey is BKJJMZJEDGNISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S3/c1-17(2)28(33(29,30)22-10-7-13-31-22)21-9-6-8-18-14-20(26-23(18)21)24-25-15-19(32-24)16-27-11-4-3-5-12-27/h6-10,13-15,17,26H,3-5,11-12,16H2,1-2H3.
What are the key properties of N-[2-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide?
N-[2-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide has a molecular weight of 500.72 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide is sourced from PubChem (CID 59136133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).