N-(1,3-benzothiazol-2-yl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide

C28H22N4OS — CID 18846883

IUPACN-(1,3-benzothiazol-2-yl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide
SMILESO=C(CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccccc12)Nc1nc2ccccc2s1
InChIInChI=1S/C28H22N4OS/c33-26(32-28-31-23-13-5-6-14-25(23)34-28)15-7-10-20-19-9-2-4-12-22(19)30-27(20)24-17-16-18-8-1-3-11-21(18)29-24/h1-6,8-9,11-14,16-17,30H,7,10,15H2,(H,31,32,33)
InChIKeyMZPPEDSZYIPMCU-UHFFFAOYSA-N
MW462.58 g/mol
LogP6.95
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide

N-(1,3-benzothiazol-2-yl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide (PubChem CID 18846883) has the molecular formula C28H22N4OS and a molecular weight of 462.58 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide
PubChem CID18846883
Molecular FormulaC28H22N4OS
Molecular Weight462.58 g/mol
Exact Mass462.15
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide
SMILESO=C(CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccccc12)Nc1nc2ccccc2s1
InChIInChI=1S/C28H22N4OS/c33-26(32-28-31-23-13-5-6-14-25(23)34-28)15-7-10-20-19-9-2-4-12-22(19)30-27(20)24-17-16-18-8-1-3-11-21(18)29-24/h1-6,8-9,11-14,16-17,30H,7,10,15H2,(H,31,32,33)
InChIKeyMZPPEDSZYIPMCU-UHFFFAOYSA-N
XLogP6.95
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide (CID 18846883) is N-(1,3-benzothiazol-2-yl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide is O=C(CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccccc12)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide?
The InChIKey is MZPPEDSZYIPMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4OS/c33-26(32-28-31-23-13-5-6-14-25(23)34-28)15-7-10-20-19-9-2-4-12-22(19)30-27(20)24-17-16-18-8-1-3-11-21(18)29-24/h1-6,8-9,11-14,16-17,30H,7,10,15H2,(H,31,32,33).
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide?
N-(1,3-benzothiazol-2-yl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide has a molecular weight of 462.58 g/mol, XLogP of 6.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide is sourced from PubChem (CID 18846883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).