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

C12H16N4OS — CID 120703645

IUPACN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(methylamino)acetamide
SMILESCNCC(=O)NCCNc1nc2ccccc2s1
InChIInChI=1S/C12H16N4OS/c1-13-8-11(17)14-6-7-15-12-16-9-4-2-3-5-10(9)18-12/h2-5,13H,6-8H2,1H3,(H,14,17)(H,15,16)
InChIKeyPNMVACXHFSCISG-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.04
Rot. Bonds6

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

N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(methylamino)acetamide (PubChem CID 120703645) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(methylamino)acetamide
PubChem CID120703645
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(methylamino)acetamide
SMILESCNCC(=O)NCCNc1nc2ccccc2s1
InChIInChI=1S/C12H16N4OS/c1-13-8-11(17)14-6-7-15-12-16-9-4-2-3-5-10(9)18-12/h2-5,13H,6-8H2,1H3,(H,14,17)(H,15,16)
InChIKeyPNMVACXHFSCISG-UHFFFAOYSA-N
XLogP1.04
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]-3,3-dimethylbutanamide
CID 47165966
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 114996265
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]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 55635604
2-(1,3-benzothiazol-2-ylamino)-N-(2-methylpropyl)acetamide
CID 113219085
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
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
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]pyrazine-2-carboxamide
CID 47027909

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(methylamino)acetamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(methylamino)acetamide (CID 120703645) is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(methylamino)acetamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(methylamino)acetamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(methylamino)acetamide is CNCC(=O)NCCNc1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(methylamino)acetamide?
The InChIKey is PNMVACXHFSCISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-13-8-11(17)14-6-7-15-12-16-9-4-2-3-5-10(9)18-12/h2-5,13H,6-8H2,1H3,(H,14,17)(H,15,16).
What are the key properties of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(methylamino)acetamide?
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(methylamino)acetamide has a molecular weight of 264.35 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(methylamino)acetamide is sourced from PubChem (CID 120703645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).