3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-propylpropanamide

C13H16ClN3OS — CID 79525880

IUPAC3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-propylpropanamide
SMILESCCCNC(=O)CCNc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C13H16ClN3OS/c1-2-6-15-12(18)5-7-16-13-17-10-4-3-9(14)8-11(10)19-13/h3-4,8H,2,5-7H2,1H3,(H,15,18)(H,16,17)
InChIKeyLIXWNRLJXLCMTB-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.28
Rot. Bonds6

About 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-propylpropanamide

3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-propylpropanamide (PubChem CID 79525880) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-propylpropanamide
PubChem CID79525880
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-propylpropanamide
SMILESCCCNC(=O)CCNc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C13H16ClN3OS/c1-2-6-15-12(18)5-7-16-13-17-10-4-3-9(14)8-11(10)19-13/h3-4,8H,2,5-7H2,1H3,(H,15,18)(H,16,17)
InChIKeyLIXWNRLJXLCMTB-UHFFFAOYSA-N
XLogP3.28
TPSA54.02 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 ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(6-chloro-1,3-benzothiazol-2-yl)amino]butanamide
CID 79526160
2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-N-propylacetamide
CID 79144613
6-chloro-N-(2-ethoxyethyl)-1,3-benzothiazol-2-amine
CID 79529020
3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid
CID 61183125
N-(2-butoxyethyl)-6-chloro-1,3-benzothiazol-2-amine
CID 79526073
2-[(5-chloro-1,3-benzothiazol-2-yl)amino]-N-ethylacetamide
CID 43566527
2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-N-propylacetamide
CID 79518268
6-chloro-N-(2,2-dimethylbutyl)-1,3-benzothiazol-2-amine
CID 103462911
6-chloro-N-(3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine
CID 79526174
3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N,2,2-trimethylpropanamide
CID 106278880
2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 79790796
3-(3,4-dichloroanilino)-N-propylpropanamide
CID 109011460

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-propylpropanamide?
The IUPAC name of 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-propylpropanamide (CID 79525880) is 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-propylpropanamide.
What is the SMILES notation for 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-propylpropanamide?
The canonical SMILES for 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-propylpropanamide is CCCNC(=O)CCNc1nc2ccc(Cl)cc2s1.
What is the InChIKey of 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-propylpropanamide?
The InChIKey is LIXWNRLJXLCMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-2-6-15-12(18)5-7-16-13-17-10-4-3-9(14)8-11(10)19-13/h3-4,8H,2,5-7H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-propylpropanamide?
3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-propylpropanamide has a molecular weight of 297.81 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-propylpropanamide is sourced from PubChem (CID 79525880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).