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

C12H20ClN3OS2 — CID 119290952

IUPAC(2S)-2-amino-4-methylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1nc2c(s1)CCCC2.Cl
InChIInChI=1S/C12H19N3OS2.ClH/c1-17-7-6-8(13)11(16)15-12-14-9-4-2-3-5-10(9)18-12;/h8H,2-7,13H2,1H3,(H,14,15,16);1H/t8-;/m0./s1
InChIKeyMJBWRSGTWJBGTN-QRPNPIFTSA-N
MW321.90 g/mol
LogP2.46
Rot. Bonds5

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

(2S)-2-amino-4-methylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride (PubChem CID 119290952) has the molecular formula C12H20ClN3OS2 and a molecular weight of 321.90 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
PubChem CID119290952
Molecular FormulaC12H20ClN3OS2
Molecular Weight321.90 g/mol
Exact Mass321.07
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1nc2c(s1)CCCC2.Cl
InChIInChI=1S/C12H19N3OS2.ClH/c1-17-7-6-8(13)11(16)15-12-14-9-4-2-3-5-10(9)18-12;/h8H,2-7,13H2,1H3,(H,14,15,16);1H/t8-;/m0./s1
InChIKeyMJBWRSGTWJBGTN-QRPNPIFTSA-N
XLogP2.46
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.90
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-amino-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pentanamide
CID 119277043
2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexanamide
CID 54968287
(2S)-2-amino-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)hexanamide
CID 94225182
2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanediamide;hydrochloride
CID 119955825
(2R)-2-amino-4-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
CID 87753791
(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
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119743818
2-ethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexanamide
CID 3151966
3-methyl-2-sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
CID 107025752
(2R)-2-amino-N-(1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide
CID 104906860
2-amino-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-phenylacetamide;hydrochloride
CID 119300564

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride (CID 119290952) is (2S)-2-amino-4-methylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride is CSCC[C@H](N)C(=O)Nc1nc2c(s1)CCCC2.Cl.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride?
The InChIKey is MJBWRSGTWJBGTN-QRPNPIFTSA-N. The full InChI is InChI=1S/C12H19N3OS2.ClH/c1-17-7-6-8(13)11(16)15-12-14-9-4-2-3-5-10(9)18-12;/h8H,2-7,13H2,1H3,(H,14,15,16);1H/t8-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride?
(2S)-2-amino-4-methylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride has a molecular weight of 321.90 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride is sourced from PubChem (CID 119290952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).