(2S)-2-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride

C15H21Cl2N3OS — CID 119698364

IUPAC(2S)-2-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCCc1nc2cc(Cl)ccc2s1.Cl
InChIInChI=1S/C15H20ClN3OS.ClH/c1-15(2,3)13(17)14(20)18-7-6-12-19-10-8-9(16)4-5-11(10)21-12;/h4-5,8,13H,6-7,17H2,1-3H3,(H,18,20);1H/t13-;/m1./s1
InChIKeyRWUZIJWAXXIBJM-BTQNPOSSSA-N
MW362.33 g/mol
LogP3.40
Rot. Bonds4

About (2S)-2-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride

(2S)-2-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride (PubChem CID 119698364) has the molecular formula C15H21Cl2N3OS and a molecular weight of 362.33 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride
PubChem CID119698364
Molecular FormulaC15H21Cl2N3OS
Molecular Weight362.33 g/mol
Exact Mass361.08
IUPAC Name(2S)-2-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCCc1nc2cc(Cl)ccc2s1.Cl
InChIInChI=1S/C15H20ClN3OS.ClH/c1-15(2,3)13(17)14(20)18-7-6-12-19-10-8-9(16)4-5-11(10)21-12;/h4-5,8,13H,6-7,17H2,1-3H3,(H,18,20);1H/t13-;/m1./s1
InChIKeyRWUZIJWAXXIBJM-BTQNPOSSSA-N
XLogP3.40
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]butanamide
CID 119275972
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119698358
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-4-(methylamino)butanamide
CID 119698347
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3-piperidin-4-ylbutanamide;hydrochloride
CID 119698372
3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122005961
3-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]cyclopentane-1-carboxamide
CID 119698351
(2S)-2-amino-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3,3-dimethylbutanamide
CID 119891763
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(cyclopropylmethylamino)acetamide
CID 119698367
1-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 119117832
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide;hydrochloride
CID 119272631
1-(5-chloro-1,3-benzothiazol-2-yl)-2-methylpropan-2-amine
CID 64671247
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-4-methoxypiperidine-4-carboxamide
CID 119698375

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride (CID 119698364) is (2S)-2-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride is CC(C)(C)[C@H](N)C(=O)NCCc1nc2cc(Cl)ccc2s1.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride?
The InChIKey is RWUZIJWAXXIBJM-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H20ClN3OS.ClH/c1-15(2,3)13(17)14(20)18-7-6-12-19-10-8-9(16)4-5-11(10)21-12;/h4-5,8,13H,6-7,17H2,1-3H3,(H,18,20);1H/t13-;/m1./s1.
What are the key properties of (2S)-2-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride?
(2S)-2-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride has a molecular weight of 362.33 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride is sourced from PubChem (CID 119698364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).