3-amino-2,2,3-trimethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)butanamide

C15H21N3OS2 — CID 65264454

IUPAC3-amino-2,2,3-trimethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)butanamide
SMILESCSc1nc2ccc(NC(=O)C(C)(C)C(C)(C)N)cc2s1
InChIInChI=1S/C15H21N3OS2/c1-14(2,15(3,4)16)12(19)17-9-6-7-10-11(8-9)21-13(18-10)20-5/h6-8H,16H2,1-5H3,(H,17,19)
InChIKeyPTICRUAVLXSWRS-UHFFFAOYSA-N
MW323.49 g/mol
LogP3.72
Rot. Bonds4

About 3-amino-2,2,3-trimethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)butanamide

3-amino-2,2,3-trimethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)butanamide (PubChem CID 65264454) has the molecular formula C15H21N3OS2 and a molecular weight of 323.49 g/mol. Its IUPAC name is 3-amino-2,2,3-trimethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)butanamide.

Molecular Properties

Compound Name3-amino-2,2,3-trimethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)butanamide
PubChem CID65264454
Molecular FormulaC15H21N3OS2
Molecular Weight323.49 g/mol
Exact Mass323.11
IUPAC Name3-amino-2,2,3-trimethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)butanamide
SMILESCSc1nc2ccc(NC(=O)C(C)(C)C(C)(C)N)cc2s1
InChIInChI=1S/C15H21N3OS2/c1-14(2,15(3,4)16)12(19)17-9-6-7-10-11(8-9)21-13(18-10)20-5/h6-8H,16H2,1-5H3,(H,17,19)
InChIKeyPTICRUAVLXSWRS-UHFFFAOYSA-N
XLogP3.72
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.49
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 959118
1-amino-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclopentane-1-carboxamide
CID 60866672
1-(4-methoxyphenyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea
CID 2381206
1-amino-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide
CID 43702585
(2S)-2-(carbamoylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide
CID 32554657
5-amino-2-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pentanamide
CID 104683865
2-amino-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)hexanamide
CID 60853488
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-phenylacetamide
CID 959132
3,5-dichloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 43952428
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclohexanecarboxamide
CID 672510
ethyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-4-oxobutanoate
CID 26850848
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 43702575

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,2,3-trimethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)butanamide?
The IUPAC name of 3-amino-2,2,3-trimethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)butanamide (CID 65264454) is 3-amino-2,2,3-trimethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)butanamide.
What is the SMILES notation for 3-amino-2,2,3-trimethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)butanamide?
The canonical SMILES for 3-amino-2,2,3-trimethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)butanamide is CSc1nc2ccc(NC(=O)C(C)(C)C(C)(C)N)cc2s1.
What is the InChIKey of 3-amino-2,2,3-trimethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)butanamide?
The InChIKey is PTICRUAVLXSWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS2/c1-14(2,15(3,4)16)12(19)17-9-6-7-10-11(8-9)21-13(18-10)20-5/h6-8H,16H2,1-5H3,(H,17,19).
What are the key properties of 3-amino-2,2,3-trimethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)butanamide?
3-amino-2,2,3-trimethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)butanamide has a molecular weight of 323.49 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,2,3-trimethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)butanamide is sourced from PubChem (CID 65264454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).