N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,3-dimethylbutanamide

C15H21N3OS — CID 47165966

IUPACN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NCCNc1nc2ccccc2s1
InChIInChI=1S/C15H21N3OS/c1-15(2,3)10-13(19)16-8-9-17-14-18-11-6-4-5-7-12(11)20-14/h4-7H,8-10H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyVKZAYRLRDAJGTD-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.26
Rot. Bonds5

About N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,3-dimethylbutanamide

N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,3-dimethylbutanamide (PubChem CID 47165966) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,3-dimethylbutanamide
PubChem CID47165966
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NCCNc1nc2ccccc2s1
InChIInChI=1S/C15H21N3OS/c1-15(2,3)10-13(19)16-8-9-17-14-18-11-6-4-5-7-12(11)20-14/h4-7H,8-10H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyVKZAYRLRDAJGTD-UHFFFAOYSA-N
XLogP3.26
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.26
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

N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(methylamino)acetamide
CID 120703645
N-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide
CID 710830
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-methyl-3-pyridinyl)acetamide
CID 51089603
4-(1,3-benzothiazol-2-yl)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]butanamide
CID 55601271
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 47027911
(2S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-ethoxypropanamide
CID 94809192
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N',N'-dipropylpentanediamide
CID 56546359
tert-butyl N-[2-[[N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885500
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 55635604
2-(1,3-benzothiazol-2-ylamino)ethyl-tert-butylcarbamic acid
CID 87530986
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98785876
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butanamide
CID 55853602

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,3-dimethylbutanamide (CID 47165966) is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)NCCNc1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,3-dimethylbutanamide?
The InChIKey is VKZAYRLRDAJGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-15(2,3)10-13(19)16-8-9-17-14-18-11-6-4-5-7-12(11)20-14/h4-7H,8-10H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,3-dimethylbutanamide?
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,3-dimethylbutanamide has a molecular weight of 291.42 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 47165966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).