2-(1,3-benzothiazol-2-ylamino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one

C17H17N3OS2 — CID 24684946

IUPAC2-(1,3-benzothiazol-2-ylamino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
SMILESCC(Nc1nc2ccccc2s1)C(=O)N1CCc2sccc2C1
InChIInChI=1S/C17H17N3OS2/c1-11(18-17-19-13-4-2-3-5-15(13)23-17)16(21)20-8-6-14-12(10-20)7-9-22-14/h2-5,7,9,11H,6,8,10H2,1H3,(H,18,19)
InChIKeyPHNUSAVNCSQBOQ-UHFFFAOYSA-N
MW343.48 g/mol
LogP3.74
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylamino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one

2-(1,3-benzothiazol-2-ylamino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one (PubChem CID 24684946) has the molecular formula C17H17N3OS2 and a molecular weight of 343.48 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
PubChem CID24684946
Molecular FormulaC17H17N3OS2
Molecular Weight343.48 g/mol
Exact Mass343.08
IUPAC Name2-(1,3-benzothiazol-2-ylamino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
SMILESCC(Nc1nc2ccccc2s1)C(=O)N1CCc2sccc2C1
InChIInChI=1S/C17H17N3OS2/c1-11(18-17-19-13-4-2-3-5-15(13)23-17)16(21)20-8-6-14-12(10-20)7-9-22-14/h2-5,7,9,11H,6,8,10H2,1H3,(H,18,19)
InChIKeyPHNUSAVNCSQBOQ-UHFFFAOYSA-N
XLogP3.74
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 30328237
(2S)-2-(1,3-benzothiazol-2-ylamino)-1-thiomorpholin-4-ylpropan-1-one
CID 94820943
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-phenoxyanilino)propan-1-one
CID 55540553
(E)-3-(1,3-benzothiazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
CID 17473489
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methoxypropan-1-one
CID 115588170
[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 116667891
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
(2S)-2-amino-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride
CID 119276838
N-[(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]-3-methylbenzamide
CID 42469480
[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 47023194
(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-pyrazol-1-ylpropan-1-one
CID 94004829
4-chloro-N-[(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]benzamide
CID 42470212

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one (CID 24684946) is 2-(1,3-benzothiazol-2-ylamino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one is CC(Nc1nc2ccccc2s1)C(=O)N1CCc2sccc2C1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?
The InChIKey is PHNUSAVNCSQBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS2/c1-11(18-17-19-13-4-2-3-5-15(13)23-17)16(21)20-8-6-14-12(10-20)7-9-22-14/h2-5,7,9,11H,6,8,10H2,1H3,(H,18,19).
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?
2-(1,3-benzothiazol-2-ylamino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one has a molecular weight of 343.48 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylamino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one is sourced from PubChem (CID 24684946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).