3-(1,3-benzothiazol-2-yl)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]propanamide

C20H17BrN4OS — CID 34074010

IUPAC3-(1,3-benzothiazol-2-yl)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]propanamide
SMILESO=C(CCc1nc2ccccc2s1)Nc1ccnn1Cc1ccc(Br)cc1
InChIInChI=1S/C20H17BrN4OS/c21-15-7-5-14(6-8-15)13-25-18(11-12-22-25)24-19(26)9-10-20-23-16-3-1-2-4-17(16)27-20/h1-8,11-12H,9-10,13H2,(H,24,26)
InChIKeyBFKMAZIWFFIREG-UHFFFAOYSA-N
MW441.35 g/mol
LogP4.87
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]propanamide

3-(1,3-benzothiazol-2-yl)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]propanamide (PubChem CID 34074010) has the molecular formula C20H17BrN4OS and a molecular weight of 441.35 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]propanamide
PubChem CID34074010
Molecular FormulaC20H17BrN4OS
Molecular Weight441.35 g/mol
Exact Mass440.03
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]propanamide
SMILESO=C(CCc1nc2ccccc2s1)Nc1ccnn1Cc1ccc(Br)cc1
InChIInChI=1S/C20H17BrN4OS/c21-15-7-5-14(6-8-15)13-25-18(11-12-22-25)24-19(26)9-10-20-23-16-3-1-2-4-17(16)27-20/h1-8,11-12H,9-10,13H2,(H,24,26)
InChIKeyBFKMAZIWFFIREG-UHFFFAOYSA-N
XLogP4.87
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1,3-benzothiazol-2-yl)-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pentanamide
CID 39952254
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-(2-hydroxyphenoxy)acetamide
CID 78813776
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide
CID 78806668
3-(1,3-benzothiazol-2-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide
CID 110902223
N-(4-amino-3,5-dichlorophenyl)-3-(1,3-benzothiazol-2-yl)propanamide
CID 27161149
[2-(4-bromoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2433197
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 43032526
5-(1,3-benzothiazol-2-yl)-N-(2-butan-2-ylpyrazol-3-yl)pentanamide
CID 134013424
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-(3-fluorophenyl)acetamide
CID 16564232
3-(1,3-benzothiazol-2-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanamide
CID 34272188
2-(4-bromophenyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide
CID 78806526
3-(1,3-benzothiazol-2-yl)-N-(1-methylpyrazol-3-yl)propanamide
CID 27161964

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]propanamide (CID 34074010) is 3-(1,3-benzothiazol-2-yl)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]propanamide is O=C(CCc1nc2ccccc2s1)Nc1ccnn1Cc1ccc(Br)cc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]propanamide?
The InChIKey is BFKMAZIWFFIREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4OS/c21-15-7-5-14(6-8-15)13-25-18(11-12-22-25)24-19(26)9-10-20-23-16-3-1-2-4-17(16)27-20/h1-8,11-12H,9-10,13H2,(H,24,26).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]propanamide?
3-(1,3-benzothiazol-2-yl)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]propanamide has a molecular weight of 441.35 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]propanamide is sourced from PubChem (CID 34074010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).