N-[4-(1,3-benzothiazol-2-ylmethylamino)-4-oxobutyl]-2,2-dimethylpropanamide

C17H23N3O2S — CID 38285048

IUPACN-[4-(1,3-benzothiazol-2-ylmethylamino)-4-oxobutyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCCC(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C17H23N3O2S/c1-17(2,3)16(22)18-10-6-9-14(21)19-11-15-20-12-7-4-5-8-13(12)23-15/h4-5,7-8H,6,9-11H2,1-3H3,(H,18,22)(H,19,21)
InChIKeyRWKSLGUTCYFMQK-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.86
Rot. Bonds6

About N-[4-(1,3-benzothiazol-2-ylmethylamino)-4-oxobutyl]-2,2-dimethylpropanamide

N-[4-(1,3-benzothiazol-2-ylmethylamino)-4-oxobutyl]-2,2-dimethylpropanamide (PubChem CID 38285048) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-ylmethylamino)-4-oxobutyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-ylmethylamino)-4-oxobutyl]-2,2-dimethylpropanamide
PubChem CID38285048
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC NameN-[4-(1,3-benzothiazol-2-ylmethylamino)-4-oxobutyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCCC(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C17H23N3O2S/c1-17(2,3)16(22)18-10-6-9-14(21)19-11-15-20-12-7-4-5-8-13(12)23-15/h4-5,7-8H,6,9-11H2,1-3H3,(H,18,22)(H,19,21)
InChIKeyRWKSLGUTCYFMQK-UHFFFAOYSA-N
XLogP2.86
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(1,3-benzothiazol-2-ylmethyl)butanamide
CID 61248575
N-(1,3-benzothiazol-2-ylmethyl)-3-(4-tert-butylphenyl)propanamide
CID 24543254
N-(1,3-benzothiazol-2-ylmethyl)-3-cyclohexylpropanamide
CID 43003046
N-(2-amino-2-methylpropyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 119625961
4-(1,3-benzothiazol-2-yl)-N-benzylbutanamide
CID 2598266
N-(1,3-benzothiazol-2-ylmethyl)-2-ethoxyacetamide
CID 60657144
N-(1,3-benzothiazol-2-ylmethyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18110819
2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-methylpropanamide;hydrochloride
CID 119272618
N-(1,3-benzothiazol-2-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 60730154
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid
CID 123617279
N-(3-anilinopropyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 56541420

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethylamino)-4-oxobutyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethylamino)-4-oxobutyl]-2,2-dimethylpropanamide (CID 38285048) is N-[4-(1,3-benzothiazol-2-ylmethylamino)-4-oxobutyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-ylmethylamino)-4-oxobutyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-ylmethylamino)-4-oxobutyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCCCC(=O)NCc1nc2ccccc2s1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-ylmethylamino)-4-oxobutyl]-2,2-dimethylpropanamide?
The InChIKey is RWKSLGUTCYFMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-17(2,3)16(22)18-10-6-9-14(21)19-11-15-20-12-7-4-5-8-13(12)23-15/h4-5,7-8H,6,9-11H2,1-3H3,(H,18,22)(H,19,21).
What are the key properties of N-[4-(1,3-benzothiazol-2-ylmethylamino)-4-oxobutyl]-2,2-dimethylpropanamide?
N-[4-(1,3-benzothiazol-2-ylmethylamino)-4-oxobutyl]-2,2-dimethylpropanamide has a molecular weight of 333.46 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-ylmethylamino)-4-oxobutyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 38285048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).