N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-4-(methylamino)butanamide

C14H18ClN3OS — CID 119698347

IUPACN-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)NCCc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C14H18ClN3OS/c1-16-7-2-3-13(19)17-8-6-14-18-11-9-10(15)4-5-12(11)20-14/h4-5,9,16H,2-3,6-8H2,1H3,(H,17,19)
InChIKeyIPSLSRNBXUEHHQ-UHFFFAOYSA-N
MW311.84 g/mol
LogP2.61
Rot. Bonds7

About N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-4-(methylamino)butanamide

N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-4-(methylamino)butanamide (PubChem CID 119698347) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-4-(methylamino)butanamide
PubChem CID119698347
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC NameN-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)NCCc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C14H18ClN3OS/c1-16-7-2-3-13(19)17-8-6-14-18-11-9-10(15)4-5-12(11)20-14/h4-5,9,16H,2-3,6-8H2,1H3,(H,17,19)
InChIKeyIPSLSRNBXUEHHQ-UHFFFAOYSA-N
XLogP2.61
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 52.61
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-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]butanamide
CID 119275972
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119698358
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(cyclopropylmethylamino)acetamide
CID 119698367
(2S)-2-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119698364
N-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]-4-oxobutyl]-4-chlorobenzamide
CID 46823942
N-[2-(4-chlorophenyl)ethyl]-4-(methylamino)butanamide
CID 61259854
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3-piperidin-4-ylbutanamide;hydrochloride
CID 119698372
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-4-methoxypiperidine-4-carboxamide
CID 119698375
3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122005961
4-(1,3-benzothiazol-2-yl)-N-[2-(4-chlorophenyl)-2-methylpropyl]butanamide
CID 55904712
3-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]cyclopentane-1-carboxamide
CID 119698351
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 114996265

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-4-(methylamino)butanamide?
The IUPAC name of N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-4-(methylamino)butanamide (CID 119698347) is N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-4-(methylamino)butanamide.
What is the SMILES notation for N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-4-(methylamino)butanamide?
The canonical SMILES for N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-4-(methylamino)butanamide is CNCCCC(=O)NCCc1nc2cc(Cl)ccc2s1.
What is the InChIKey of N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-4-(methylamino)butanamide?
The InChIKey is IPSLSRNBXUEHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-16-7-2-3-13(19)17-8-6-14-18-11-9-10(15)4-5-12(11)20-14/h4-5,9,16H,2-3,6-8H2,1H3,(H,17,19).
What are the key properties of N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-4-(methylamino)butanamide?
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-4-(methylamino)butanamide has a molecular weight of 311.84 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-4-(methylamino)butanamide is sourced from PubChem (CID 119698347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).