(2S)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylpentanamide

C15H23N3O2S — CID 119676693

IUPAC(2S)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2
InChIInChI=1S/C15H23N3O2S/c1-8(2)5-9(16)13(20)18-14-17-10-6-15(3,4)7-11(19)12(10)21-14/h8-9H,5-7,16H2,1-4H3,(H,17,18,20)/t9-/m0/s1
InChIKeyPKTOETDOJHXULY-VIFPVBQESA-N
MW309.44 g/mol
LogP2.61
Rot. Bonds4

About (2S)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylpentanamide

(2S)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylpentanamide (PubChem CID 119676693) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is (2S)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylpentanamide
PubChem CID119676693
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name(2S)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2
InChIInChI=1S/C15H23N3O2S/c1-8(2)5-9(16)13(20)18-14-17-10-6-15(3,4)7-11(19)12(10)21-14/h8-9H,5-7,16H2,1-4H3,(H,17,18,20)/t9-/m0/s1
InChIKeyPKTOETDOJHXULY-VIFPVBQESA-N
XLogP2.61
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylpentanamide (CID 119676693) is (2S)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylpentanamide is CC(C)C[C@H](N)C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2.
What is the InChIKey of (2S)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylpentanamide?
The InChIKey is PKTOETDOJHXULY-VIFPVBQESA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-8(2)5-9(16)13(20)18-14-17-10-6-15(3,4)7-11(19)12(10)21-14/h8-9H,5-7,16H2,1-4H3,(H,17,18,20)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylpentanamide?
(2S)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylpentanamide has a molecular weight of 309.44 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylpentanamide is sourced from PubChem (CID 119676693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).