(2S)-2-amino-4-methyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pentanamide;hydrochloride

C12H23ClN4OS — CID 119801960

IUPAC(2S)-2-amino-4-methyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)NCc1nnc(C(C)C)s1.Cl
InChIInChI=1S/C12H22N4OS.ClH/c1-7(2)5-9(13)11(17)14-6-10-15-16-12(18-10)8(3)4;/h7-9H,5-6,13H2,1-4H3,(H,14,17);1H/t9-;/m0./s1
InChIKeyVMFGLJQUAJRHLY-FVGYRXGTSA-N
MW306.86 g/mol
LogP2.07
Rot. Bonds6

About (2S)-2-amino-4-methyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pentanamide;hydrochloride

(2S)-2-amino-4-methyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pentanamide;hydrochloride (PubChem CID 119801960) has the molecular formula C12H23ClN4OS and a molecular weight of 306.86 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pentanamide;hydrochloride
PubChem CID119801960
Molecular FormulaC12H23ClN4OS
Molecular Weight306.86 g/mol
Exact Mass306.13
IUPAC Name(2S)-2-amino-4-methyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)NCc1nnc(C(C)C)s1.Cl
InChIInChI=1S/C12H22N4OS.ClH/c1-7(2)5-9(13)11(17)14-6-10-15-16-12(18-10)8(3)4;/h7-9H,5-6,13H2,1-4H3,(H,14,17);1H/t9-;/m0./s1
InChIKeyVMFGLJQUAJRHLY-FVGYRXGTSA-N
XLogP2.07
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.86
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pentanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-4-methyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pentanamide;hydrochloride (CID 119801960) is (2S)-2-amino-4-methyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pentanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-methyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pentanamide;hydrochloride is CC(C)C[C@H](N)C(=O)NCc1nnc(C(C)C)s1.Cl.
What is the InChIKey of (2S)-2-amino-4-methyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pentanamide;hydrochloride?
The InChIKey is VMFGLJQUAJRHLY-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H22N4OS.ClH/c1-7(2)5-9(13)11(17)14-6-10-15-16-12(18-10)8(3)4;/h7-9H,5-6,13H2,1-4H3,(H,14,17);1H/t9-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pentanamide;hydrochloride?
(2S)-2-amino-4-methyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pentanamide;hydrochloride has a molecular weight of 306.86 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pentanamide;hydrochloride is sourced from PubChem (CID 119801960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).