(Z)-2-cyano-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide

C22H20N6O4S — CID 170912563

IUPAC(Z)-2-cyano-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESCC1CCN(c2nnc(NC(=O)/C(C#N)=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)s2)CC1
InChIInChI=1S/C22H20N6O4S/c1-14-8-10-27(11-9-14)22-26-25-21(33-22)24-20(29)16(13-23)12-18-6-7-19(32-18)15-2-4-17(5-3-15)28(30)31/h2-7,12,14H,8-11H2,1H3,(H,24,25,29)/b16-12-
InChIKeyQZSVNPPBXZRYLA-VBKFSLOCSA-N
MW464.51 g/mol
LogP4.49
Rot. Bonds6

About (Z)-2-cyano-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide

(Z)-2-cyano-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide (PubChem CID 170912563) has the molecular formula C22H20N6O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is (Z)-2-cyano-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
PubChem CID170912563
Molecular FormulaC22H20N6O4S
Molecular Weight464.51 g/mol
Exact Mass464.13
IUPAC Name(Z)-2-cyano-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESCC1CCN(c2nnc(NC(=O)/C(C#N)=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)s2)CC1
InChIInChI=1S/C22H20N6O4S/c1-14-8-10-27(11-9-14)22-26-25-21(33-22)24-20(29)16(13-23)12-18-6-7-19(32-18)15-2-4-17(5-3-15)28(30)31/h2-7,12,14H,8-11H2,1H3,(H,24,25,29)/b16-12-
InChIKeyQZSVNPPBXZRYLA-VBKFSLOCSA-N
XLogP4.49
TPSA138.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911072
(Z)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170914452
(Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170910472
2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171333719
(Z)-2-cyano-3-(5-methylfuran-2-yl)-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911856
2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 4710236
(Z)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170914100
(Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170918850
(Z)-2-cyano-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 2208518
(Z)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170912340
2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171333538
(E)-N-butyl-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 7515934

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide (CID 170912563) is (Z)-2-cyano-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide is CC1CCN(c2nnc(NC(=O)/C(C#N)=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)s2)CC1.
What is the InChIKey of (Z)-2-cyano-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is QZSVNPPBXZRYLA-VBKFSLOCSA-N. The full InChI is InChI=1S/C22H20N6O4S/c1-14-8-10-27(11-9-14)22-26-25-21(33-22)24-20(29)16(13-23)12-18-6-7-19(32-18)15-2-4-17(5-3-15)28(30)31/h2-7,12,14H,8-11H2,1H3,(H,24,25,29)/b16-12-.
What are the key properties of (Z)-2-cyano-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide?
(Z)-2-cyano-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 464.51 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 170912563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).