6-chloro-N-(4-phenylbutan-2-yl)-1,3-benzothiazol-2-amine

C17H17ClN2S — CID 79526366

IUPAC6-chloro-N-(4-phenylbutan-2-yl)-1,3-benzothiazol-2-amine
SMILESCC(CCc1ccccc1)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C17H17ClN2S/c1-12(7-8-13-5-3-2-4-6-13)19-17-20-15-10-9-14(18)11-16(15)21-17/h2-6,9-12H,7-8H2,1H3,(H,19,20)
InChIKeyZRMFUHQEBVFEPT-UHFFFAOYSA-N
MW316.86 g/mol
LogP5.38
Rot. Bonds5

About 6-chloro-N-(4-phenylbutan-2-yl)-1,3-benzothiazol-2-amine

6-chloro-N-(4-phenylbutan-2-yl)-1,3-benzothiazol-2-amine (PubChem CID 79526366) has the molecular formula C17H17ClN2S and a molecular weight of 316.86 g/mol. Its IUPAC name is 6-chloro-N-(4-phenylbutan-2-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-chloro-N-(4-phenylbutan-2-yl)-1,3-benzothiazol-2-amine
PubChem CID79526366
Molecular FormulaC17H17ClN2S
Molecular Weight316.86 g/mol
Exact Mass316.08
IUPAC Name6-chloro-N-(4-phenylbutan-2-yl)-1,3-benzothiazol-2-amine
SMILESCC(CCc1ccccc1)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C17H17ClN2S/c1-12(7-8-13-5-3-2-4-6-13)19-17-20-15-10-9-14(18)11-16(15)21-17/h2-6,9-12H,7-8H2,1H3,(H,19,20)
InChIKeyZRMFUHQEBVFEPT-UHFFFAOYSA-N
XLogP5.38
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.86
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-N-[1-(furan-2-yl)propan-2-yl]-1,3-benzothiazol-2-amine
CID 79525693
1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpropan-1-amine
CID 114917838
6-chloro-N-(1-pyrrolidin-1-ylpropan-2-yl)-1,3-benzothiazol-2-amine
CID 79526067
6-chloro-N-[1-(2-methylphenyl)ethyl]-1,3-benzothiazol-2-amine
CID 79525014
4-chloro-2-[[(2R)-4-phenylbutan-2-yl]amino]-1,3-thiazole-5-carbonitrile
CID 7100783
N-(6-chloro-1,3-benzothiazol-2-yl)-3-phenyl-2-sulfanylpropanamide
CID 169288590
6-chloro-N-(1-methoxy-3-methylbutan-2-yl)-1,3-benzothiazol-2-amine
CID 79525887
4-chloro-2-methyl-N-(4-phenylbutan-2-yl)aniline
CID 43104795
6-chloro-N-methyl-1,3-benzothiazol-2-amine
CID 10774358
3,4-dichloro-N-(4-phenylbutan-2-yl)aniline
CID 43110414
6-chloro-N-[1-(4-fluorophenyl)ethyl]-1,3-benzothiazol-2-amine
CID 79525971
N-[1-(4-bromophenyl)ethyl]-6-chloro-1,3-benzothiazol-2-amine
CID 79524862

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4-phenylbutan-2-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-chloro-N-(4-phenylbutan-2-yl)-1,3-benzothiazol-2-amine (CID 79526366) is 6-chloro-N-(4-phenylbutan-2-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-chloro-N-(4-phenylbutan-2-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-chloro-N-(4-phenylbutan-2-yl)-1,3-benzothiazol-2-amine is CC(CCc1ccccc1)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of 6-chloro-N-(4-phenylbutan-2-yl)-1,3-benzothiazol-2-amine?
The InChIKey is ZRMFUHQEBVFEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2S/c1-12(7-8-13-5-3-2-4-6-13)19-17-20-15-10-9-14(18)11-16(15)21-17/h2-6,9-12H,7-8H2,1H3,(H,19,20).
What are the key properties of 6-chloro-N-(4-phenylbutan-2-yl)-1,3-benzothiazol-2-amine?
6-chloro-N-(4-phenylbutan-2-yl)-1,3-benzothiazol-2-amine has a molecular weight of 316.86 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(4-phenylbutan-2-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 79526366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).