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

C13H16ClN3OS — CID 119275972

IUPAC4-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]butanamide
SMILESNCCCC(=O)NCCc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C13H16ClN3OS/c14-9-3-4-11-10(8-9)17-13(19-11)5-7-16-12(18)2-1-6-15/h3-4,8H,1-2,5-7,15H2,(H,16,18)
InChIKeyGVPHXLSDWBVIEG-UHFFFAOYSA-N
MW297.81 g/mol
LogP2.35
Rot. Bonds6

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

4-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]butanamide (PubChem CID 119275972) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 4-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]butanamide
PubChem CID119275972
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name4-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]butanamide
SMILESNCCCC(=O)NCCc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C13H16ClN3OS/c14-9-3-4-11-10(8-9)17-13(19-11)5-7-16-12(18)2-1-6-15/h3-4,8H,1-2,5-7,15H2,(H,16,18)
InChIKeyGVPHXLSDWBVIEG-UHFFFAOYSA-N
XLogP2.35
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-4-(methylamino)butanamide
CID 119698347
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119698358
(2S)-2-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119698364
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(cyclopropylmethylamino)acetamide
CID 119698367
N-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]-4-oxobutyl]-4-chlorobenzamide
CID 46823942
3-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]cyclopentane-1-carboxamide
CID 119698351
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3-piperidin-4-ylbutanamide;hydrochloride
CID 119698372
4-amino-N-(1,3-benzothiazol-2-ylmethyl)butanamide
CID 61248575
1-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 119117832
3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122005961
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 138998517
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-4-methoxypiperidine-4-carboxamide
CID 119698375

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]butanamide?
The IUPAC name of 4-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]butanamide (CID 119275972) is 4-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]butanamide.
What is the SMILES notation for 4-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]butanamide?
The canonical SMILES for 4-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]butanamide is NCCCC(=O)NCCc1nc2cc(Cl)ccc2s1.
What is the InChIKey of 4-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]butanamide?
The InChIKey is GVPHXLSDWBVIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c14-9-3-4-11-10(8-9)17-13(19-11)5-7-16-12(18)2-1-6-15/h3-4,8H,1-2,5-7,15H2,(H,16,18).
What are the key properties of 4-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]butanamide?
4-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]butanamide has a molecular weight of 297.81 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]butanamide is sourced from PubChem (CID 119275972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).