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

C25H25N5OS — CID 2327789

IUPAC(Z)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
SMILESCN(C)c1ccc(/C=C(/C#N)C(=O)Nc2nc3c(s2)CCN(Cc2ccccc2)C3)cc1
InChIInChI=1S/C25H25N5OS/c1-29(2)21-10-8-18(9-11-21)14-20(15-26)24(31)28-25-27-22-17-30(13-12-23(22)32-25)16-19-6-4-3-5-7-19/h3-11,14H,12-13,16-17H2,1-2H3,(H,27,28,31)/b20-14-
InChIKeyYKDHYRFEHZLYRU-ZHZULCJRSA-N
MW443.58 g/mol
LogP4.31
Rot. Bonds6

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

(Z)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide (PubChem CID 2327789) has the molecular formula C25H25N5OS and a molecular weight of 443.58 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-[4-(dimethylamino)phenyl]prop-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-[4-(dimethylamino)phenyl]prop-2-enamide
PubChem CID2327789
Molecular FormulaC25H25N5OS
Molecular Weight443.58 g/mol
Exact Mass443.18
IUPAC Name(Z)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
SMILESCN(C)c1ccc(/C=C(/C#N)C(=O)Nc2nc3c(s2)CCN(Cc2ccccc2)C3)cc1
InChIInChI=1S/C25H25N5OS/c1-29(2)21-10-8-18(9-11-21)14-20(15-26)24(31)28-25-27-22-17-30(13-12-23(22)32-25)16-19-6-4-3-5-7-19/h3-11,14H,12-13,16-17H2,1-2H3,(H,27,28,31)/b20-14-
InChIKeyYKDHYRFEHZLYRU-ZHZULCJRSA-N
XLogP4.31
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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-[4-(dimethylamino)phenyl]prop-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-[4-(dimethylamino)phenyl]prop-2-enamide (CID 2327789) is (Z)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-cyano-3-[4-(dimethylamino)phenyl]prop-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-[4-(dimethylamino)phenyl]prop-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-[4-(dimethylamino)phenyl]prop-2-enamide is CN(C)c1ccc(/C=C(/C#N)C(=O)Nc2nc3c(s2)CCN(Cc2ccccc2)C3)cc1.
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-[4-(dimethylamino)phenyl]prop-2-enamide?
The InChIKey is YKDHYRFEHZLYRU-ZHZULCJRSA-N. The full InChI is InChI=1S/C25H25N5OS/c1-29(2)21-10-8-18(9-11-21)14-20(15-26)24(31)28-25-27-22-17-30(13-12-23(22)32-25)16-19-6-4-3-5-7-19/h3-11,14H,12-13,16-17H2,1-2H3,(H,27,28,31)/b20-14-.
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-[4-(dimethylamino)phenyl]prop-2-enamide?
(Z)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide has a molecular weight of 443.58 g/mol, XLogP of 4.31, 6 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-[4-(dimethylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 2327789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).