(Z)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-cyano-3-thiophen-2-ylprop-2-enamide

C21H18N4OS2 — CID 2327791

IUPAC(Z)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-cyano-3-thiophen-2-ylprop-2-enamide
SMILESN#C/C(=C/c1cccs1)C(=O)Nc1nc2c(s1)CCN(Cc1ccccc1)C2
InChIInChI=1S/C21H18N4OS2/c22-12-16(11-17-7-4-10-27-17)20(26)24-21-23-18-14-25(9-8-19(18)28-21)13-15-5-2-1-3-6-15/h1-7,10-11H,8-9,13-14H2,(H,23,24,26)/b16-11-
InChIKeyNBDCHZXAIUXQKX-WJDWOHSUSA-N
MW406.54 g/mol
LogP4.31
Rot. Bonds5

About (Z)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-cyano-3-thiophen-2-ylprop-2-enamide

(Z)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-cyano-3-thiophen-2-ylprop-2-enamide (PubChem CID 2327791) has the molecular formula C21H18N4OS2 and a molecular weight of 406.54 g/mol. Its IUPAC name is (Z)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-cyano-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-cyano-3-thiophen-2-ylprop-2-enamide
PubChem CID2327791
Molecular FormulaC21H18N4OS2
Molecular Weight406.54 g/mol
Exact Mass406.09
IUPAC Name(Z)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-cyano-3-thiophen-2-ylprop-2-enamide
SMILESN#C/C(=C/c1cccs1)C(=O)Nc1nc2c(s1)CCN(Cc1ccccc1)C2
InChIInChI=1S/C21H18N4OS2/c22-12-16(11-17-7-4-10-27-17)20(26)24-21-23-18-14-25(9-8-19(18)28-21)13-15-5-2-1-3-6-15/h1-7,10-11H,8-9,13-14H2,(H,23,24,26)/b16-11-
InChIKeyNBDCHZXAIUXQKX-WJDWOHSUSA-N
XLogP4.31
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide
CID 1187623
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-cyano-3-(3-nitrophenyl)prop-2-enamide
CID 1187624
(E)-2-cyano-N-(1,3-thiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 2362469
N-(6-benzyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)acetamide
CID 19985779
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-phenylacetamide;hydrochloride
CID 44827183
2-cyano-N-naphthalen-1-yl-3-thiophen-2-ylprop-2-enamide
CID 958150
N-[5-[(4-phenylmethoxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide
CID 90527198
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 55790705
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-methylpropanamide
CID 2388197
(E)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl)-2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 2327851
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)butanamide
CID 17453392
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)quinoline-2-carboxamide
CID 16547092

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-cyano-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (Z)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-cyano-3-thiophen-2-ylprop-2-enamide (CID 2327791) is (Z)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-cyano-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (Z)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-cyano-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (Z)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-cyano-3-thiophen-2-ylprop-2-enamide is N#C/C(=C/c1cccs1)C(=O)Nc1nc2c(s1)CCN(Cc1ccccc1)C2.
What is the InChIKey of (Z)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-cyano-3-thiophen-2-ylprop-2-enamide?
The InChIKey is NBDCHZXAIUXQKX-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H18N4OS2/c22-12-16(11-17-7-4-10-27-17)20(26)24-21-23-18-14-25(9-8-19(18)28-21)13-15-5-2-1-3-6-15/h1-7,10-11H,8-9,13-14H2,(H,23,24,26)/b16-11-.
What are the key properties of (Z)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-cyano-3-thiophen-2-ylprop-2-enamide?
(Z)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-cyano-3-thiophen-2-ylprop-2-enamide has a molecular weight of 406.54 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-cyano-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 2327791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).