(2S)-2-amino-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride

C12H20ClN3OS — CID 119290962

IUPAC(2S)-2-amino-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
SMILESCC(C)[C@H](N)C(=O)Nc1nc2c(s1)CCCC2.Cl
InChIInChI=1S/C12H19N3OS.ClH/c1-7(2)10(13)11(16)15-12-14-8-5-3-4-6-9(8)17-12;/h7,10H,3-6,13H2,1-2H3,(H,14,15,16);1H/t10-;/m0./s1
InChIKeyFUPKRKMIVCUBBO-PPHPATTJSA-N
MW289.83 g/mol
LogP2.37
Rot. Bonds3

About (2S)-2-amino-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride

(2S)-2-amino-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride (PubChem CID 119290962) has the molecular formula C12H20ClN3OS and a molecular weight of 289.83 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
PubChem CID119290962
Molecular FormulaC12H20ClN3OS
Molecular Weight289.83 g/mol
Exact Mass289.10
IUPAC Name(2S)-2-amino-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
SMILESCC(C)[C@H](N)C(=O)Nc1nc2c(s1)CCCC2.Cl
InChIInChI=1S/C12H19N3OS.ClH/c1-7(2)10(13)11(16)15-12-14-8-5-3-4-6-9(8)17-12;/h7,10H,3-6,13H2,1-2H3,(H,14,15,16);1H/t10-;/m0./s1
InChIKeyFUPKRKMIVCUBBO-PPHPATTJSA-N
XLogP2.37
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride with MolForge

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Related Compounds

(2R)-2-amino-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-methylbutanamide
CID 79013354
2-amino-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-methylpentanamide
CID 54963199
3-methyl-2-sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
CID 107025752
(2S)-2-amino-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-4-methylpentanamide
CID 119743841
2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanediamide;hydrochloride
CID 119955825
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119743818
2-amino-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pentanamide
CID 119277043
(2S)-2-amino-4-methylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 119290952
2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexanamide
CID 54968287
2-amino-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-phenylacetamide;hydrochloride
CID 119300564
2-methylpropyl N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]carbamate
CID 7405685
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride (CID 119290962) is (2S)-2-amino-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride is CC(C)[C@H](N)C(=O)Nc1nc2c(s1)CCCC2.Cl.
What is the InChIKey of (2S)-2-amino-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride?
The InChIKey is FUPKRKMIVCUBBO-PPHPATTJSA-N. The full InChI is InChI=1S/C12H19N3OS.ClH/c1-7(2)10(13)11(16)15-12-14-8-5-3-4-6-9(8)17-12;/h7,10H,3-6,13H2,1-2H3,(H,14,15,16);1H/t10-;/m0./s1.
What are the key properties of (2S)-2-amino-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride?
(2S)-2-amino-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride has a molecular weight of 289.83 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride is sourced from PubChem (CID 119290962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).