N-(6-bromo-1,3-benzothiazol-2-yl)-4-(1H-indol-3-yl)butanamide

C19H16BrN3OS — CID 20968977

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-4-(1H-indol-3-yl)butanamide
SMILESO=C(CCCc1c[nH]c2ccccc12)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C19H16BrN3OS/c20-13-8-9-16-17(10-13)25-19(22-16)23-18(24)7-3-4-12-11-21-15-6-2-1-5-14(12)15/h1-2,5-6,8-11,21H,3-4,7H2,(H,22,23,24)
InChIKeyUOINZHUALHJFCM-UHFFFAOYSA-N
MW414.33 g/mol
LogP5.50
Rot. Bonds5

About N-(6-bromo-1,3-benzothiazol-2-yl)-4-(1H-indol-3-yl)butanamide

N-(6-bromo-1,3-benzothiazol-2-yl)-4-(1H-indol-3-yl)butanamide (PubChem CID 20968977) has the molecular formula C19H16BrN3OS and a molecular weight of 414.33 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-4-(1H-indol-3-yl)butanamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-4-(1H-indol-3-yl)butanamide
PubChem CID20968977
Molecular FormulaC19H16BrN3OS
Molecular Weight414.33 g/mol
Exact Mass413.02
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-4-(1H-indol-3-yl)butanamide
SMILESO=C(CCCc1c[nH]c2ccccc12)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C19H16BrN3OS/c20-13-8-9-16-17(10-13)25-19(22-16)23-18(24)7-3-4-12-11-21-15-6-2-1-5-14(12)15/h1-2,5-6,8-11,21H,3-4,7H2,(H,22,23,24)
InChIKeyUOINZHUALHJFCM-UHFFFAOYSA-N
XLogP5.50
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.33
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(1H-indol-3-yl)propanamide
CID 30371053
3-(1H-indol-3-yl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)propanamide
CID 7948398
N-(6-bromo-1,3-benzothiazol-2-yl)undecanamide
CID 3680692
N-(6-bromo-1,3-benzothiazol-2-yl)hexanamide
CID 5058354
4-(benzenesulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide
CID 16823694
4-[[(2S)-2-amino-3-(1H-indol-3-yl)propyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 122625128
4-(1H-indol-3-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 38782444
4-(1H-indol-3-yl)-N-naphthalen-1-ylbutanamide
CID 26087317
N-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 3315961
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide
CID 41086909
4-(1H-indol-3-yl)-N-(2-methyl-3H-benzimidazol-5-yl)butanamide
CID 51044500
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propanamide
CID 16551690

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(1H-indol-3-yl)butanamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(1H-indol-3-yl)butanamide (CID 20968977) is N-(6-bromo-1,3-benzothiazol-2-yl)-4-(1H-indol-3-yl)butanamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-4-(1H-indol-3-yl)butanamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-4-(1H-indol-3-yl)butanamide is O=C(CCCc1c[nH]c2ccccc12)Nc1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(1H-indol-3-yl)butanamide?
The InChIKey is UOINZHUALHJFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3OS/c20-13-8-9-16-17(10-13)25-19(22-16)23-18(24)7-3-4-12-11-21-15-6-2-1-5-14(12)15/h1-2,5-6,8-11,21H,3-4,7H2,(H,22,23,24).
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(1H-indol-3-yl)butanamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(1H-indol-3-yl)butanamide has a molecular weight of 414.33 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-4-(1H-indol-3-yl)butanamide is sourced from PubChem (CID 20968977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).