N-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide

C19H21N3OS — CID 11209975

IUPACN-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc3sc(CN)nc3c2)cc1
InChIInChI=1S/C19H21N3OS/c1-19(2,3)13-6-4-12(5-7-13)18(23)21-14-8-9-16-15(10-14)22-17(11-20)24-16/h4-10H,11,20H2,1-3H3,(H,21,23)
InChIKeyMHAZVCNABBNQFF-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.30
Rot. Bonds3

About N-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide

N-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide (PubChem CID 11209975) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is N-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide
PubChem CID11209975
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC NameN-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc3sc(CN)nc3c2)cc1
InChIInChI=1S/C19H21N3OS/c1-19(2,3)13-6-4-12(5-7-13)18(23)21-14-8-9-16-15(10-14)22-17(11-20)24-16/h4-10H,11,20H2,1-3H3,(H,21,23)
InChIKeyMHAZVCNABBNQFF-UHFFFAOYSA-N
XLogP4.30
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

SB-782443
CID 9951636
2-Methyl-benzothiazole-6-carboxylic acid (4-acetyl-phenyl)-amide
CID 1085966
2-(1,3-benzothiazol-2-yl)-N-tert-butylbenzamide
CID 2078423
N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methylbenzamide
CID 8085236
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-fluoro-N-methylbenzamide
CID 16316743
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2,4-difluoro-N-methylbenzamide
CID 16320216
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-ethylbenzamide
CID 24236869
N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 2729277
4-(N-benzyl-N-methylsulfamoyl)-N-(2-methylbenzo[d]thiazol-5-yl)benzamide
CID 3514286
N-(2-aminophenyl)-4-((benzo[d]thiazol-2-ylthio)methyl)benzamide
CID 10293869
4-tert-butyl-N-[2-(1-hydroxyethyl)-1,3-benzothiazol-5-yl]benzamide
CID 11210430
4-tert-Butyl-N-(2-{[(methylsulfonyl)amino]methyl}-1,3-benzothiazol-5-yl)benzamide
CID 11247081

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide?
The IUPAC name of N-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide (CID 11209975) is N-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide?
The canonical SMILES for N-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc3sc(CN)nc3c2)cc1.
What is the InChIKey of N-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide?
The InChIKey is MHAZVCNABBNQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-19(2,3)13-6-4-12(5-7-13)18(23)21-14-8-9-16-15(10-14)22-17(11-20)24-16/h4-10H,11,20H2,1-3H3,(H,21,23).
What are the key properties of N-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide?
N-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide has a molecular weight of 339.46 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 11209975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).