3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide

C13H17N3OS2 — CID 165354359

IUPAC3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide
SMILESCCCSc1nc2ccc(NC(=O)CCN)cc2s1
InChIInChI=1S/C13H17N3OS2/c1-2-7-18-13-16-10-4-3-9(8-11(10)19-13)15-12(17)5-6-14/h3-4,8H,2,5-7,14H2,1H3,(H,15,17)
InChIKeyJXKKSVZCYUOTQG-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.09
Rot. Bonds6

About 3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide

3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide (PubChem CID 165354359) has the molecular formula C13H17N3OS2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide.

Molecular Properties

Compound Name3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide
PubChem CID165354359
Molecular FormulaC13H17N3OS2
Molecular Weight295.43 g/mol
Exact Mass295.08
IUPAC Name3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide
SMILESCCCSc1nc2ccc(NC(=O)CCN)cc2s1
InChIInChI=1S/C13H17N3OS2/c1-2-7-18-13-16-10-4-3-9(8-11(10)19-13)15-12(17)5-6-14/h3-4,8H,2,5-7,14H2,1H3,(H,15,17)
InChIKeyJXKKSVZCYUOTQG-UHFFFAOYSA-N
XLogP3.09
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264134
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264199
ethyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-4-oxobutanoate
CID 26850848
2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 3640298
N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264118
3-amino-N-(2-cyclopropyl-1,3-benzothiazol-6-yl)propanamide;hydrochloride
CID 119306495
N-[2-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1018290
4-amino-N-(2-methyl-1,3-benzothiazol-6-yl)butanamide;hydrochloride
CID 119264601
N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1135122
ethyl 2-[[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 23613268
N-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide
CID 6620668
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide?
The IUPAC name of 3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide (CID 165354359) is 3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide.
What is the SMILES notation for 3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide?
The canonical SMILES for 3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide is CCCSc1nc2ccc(NC(=O)CCN)cc2s1.
What is the InChIKey of 3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide?
The InChIKey is JXKKSVZCYUOTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS2/c1-2-7-18-13-16-10-4-3-9(8-11(10)19-13)15-12(17)5-6-14/h3-4,8H,2,5-7,14H2,1H3,(H,15,17).
What are the key properties of 3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide?
3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide has a molecular weight of 295.43 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide is sourced from PubChem (CID 165354359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).