N-[6-[3-[7-(methanesulfonamido)-1H-indol-3-yl]pentan-3-yl]-1,3-benzothiazol-2-yl]acetamide

C23H26N4O3S2 — CID 58731188

IUPACN-[6-[3-[7-(methanesulfonamido)-1H-indol-3-yl]pentan-3-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCCC(CC)(c1ccc2nc(NC(C)=O)sc2c1)c1c[nH]c2c(NS(C)(=O)=O)cccc12
InChIInChI=1S/C23H26N4O3S2/c1-5-23(6-2,15-10-11-18-20(12-15)31-22(26-18)25-14(3)28)17-13-24-21-16(17)8-7-9-19(21)27-32(4,29)30/h7-13,24,27H,5-6H2,1-4H3,(H,25,26,28)
InChIKeyJFEYCLMXLLAFTC-UHFFFAOYSA-N
MW470.62 g/mol
LogP5.21
Rot. Bonds7

About N-[6-[3-[7-(methanesulfonamido)-1H-indol-3-yl]pentan-3-yl]-1,3-benzothiazol-2-yl]acetamide

N-[6-[3-[7-(methanesulfonamido)-1H-indol-3-yl]pentan-3-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 58731188) has the molecular formula C23H26N4O3S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is N-[6-[3-[7-(methanesulfonamido)-1H-indol-3-yl]pentan-3-yl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[3-[7-(methanesulfonamido)-1H-indol-3-yl]pentan-3-yl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID58731188
Molecular FormulaC23H26N4O3S2
Molecular Weight470.62 g/mol
Exact Mass470.14
IUPAC NameN-[6-[3-[7-(methanesulfonamido)-1H-indol-3-yl]pentan-3-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCCC(CC)(c1ccc2nc(NC(C)=O)sc2c1)c1c[nH]c2c(NS(C)(=O)=O)cccc12
InChIInChI=1S/C23H26N4O3S2/c1-5-23(6-2,15-10-11-18-20(12-15)31-22(26-18)25-14(3)28)17-13-24-21-16(17)8-7-9-19(21)27-32(4,29)30/h7-13,24,27H,5-6H2,1-4H3,(H,25,26,28)
InChIKeyJFEYCLMXLLAFTC-UHFFFAOYSA-N
XLogP5.21
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[7-(methanesulfonamido)-1H-indol-3-yl]pentan-3-yl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[3-[7-(methanesulfonamido)-1H-indol-3-yl]pentan-3-yl]-1,3-benzothiazol-2-yl]acetamide (CID 58731188) is N-[6-[3-[7-(methanesulfonamido)-1H-indol-3-yl]pentan-3-yl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[3-[7-(methanesulfonamido)-1H-indol-3-yl]pentan-3-yl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[3-[7-(methanesulfonamido)-1H-indol-3-yl]pentan-3-yl]-1,3-benzothiazol-2-yl]acetamide is CCC(CC)(c1ccc2nc(NC(C)=O)sc2c1)c1c[nH]c2c(NS(C)(=O)=O)cccc12.
What is the InChIKey of N-[6-[3-[7-(methanesulfonamido)-1H-indol-3-yl]pentan-3-yl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is JFEYCLMXLLAFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S2/c1-5-23(6-2,15-10-11-18-20(12-15)31-22(26-18)25-14(3)28)17-13-24-21-16(17)8-7-9-19(21)27-32(4,29)30/h7-13,24,27H,5-6H2,1-4H3,(H,25,26,28).
What are the key properties of N-[6-[3-[7-(methanesulfonamido)-1H-indol-3-yl]pentan-3-yl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[3-[7-(methanesulfonamido)-1H-indol-3-yl]pentan-3-yl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 470.62 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-[7-(methanesulfonamido)-1H-indol-3-yl]pentan-3-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 58731188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).