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

C22H20N6O3S — CID 170915681

IUPAC(Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide
SMILESN#C/C(=C/c1cccn1-c1ccc([N+](=O)[O-])cc1)C(=O)Nc1nnc(C2CCCCC2)s1
InChIInChI=1S/C22H20N6O3S/c23-14-16(20(29)24-22-26-25-21(32-22)15-5-2-1-3-6-15)13-19-7-4-12-27(19)17-8-10-18(11-9-17)28(30)31/h4,7-13,15H,1-3,5-6H2,(H,24,26,29)/b16-13-
InChIKeyZWZZLSMCVKGMOE-SSZFMOIBSA-N
MW448.51 g/mol
LogP4.83
Rot. Bonds6

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

(Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide (PubChem CID 170915681) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is (Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide
PubChem CID170915681
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC Name(Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide
SMILESN#C/C(=C/c1cccn1-c1ccc([N+](=O)[O-])cc1)C(=O)Nc1nnc(C2CCCCC2)s1
InChIInChI=1S/C22H20N6O3S/c23-14-16(20(29)24-22-26-25-21(32-22)15-5-2-1-3-6-15)13-19-7-4-12-27(19)17-8-10-18(11-9-17)28(30)31/h4,7-13,15H,1-3,5-6H2,(H,24,26,29)/b16-13-
InChIKeyZWZZLSMCVKGMOE-SSZFMOIBSA-N
XLogP4.83
TPSA126.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide
CID 171333189
(Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170915865
2-cyano-N-(5-heptyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide
CID 171333112
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide
CID 171333178
2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 171333197
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide
CID 3548751
(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-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 170918554
(Z)-3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170915033
(Z)-3-[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]-2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170915500
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(2-chloro-4-nitrophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide
CID 171333095
(Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170915452

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide (CID 170915681) is (Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide is N#C/C(=C/c1cccn1-c1ccc([N+](=O)[O-])cc1)C(=O)Nc1nnc(C2CCCCC2)s1.
What is the InChIKey of (Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide?
The InChIKey is ZWZZLSMCVKGMOE-SSZFMOIBSA-N. The full InChI is InChI=1S/C22H20N6O3S/c23-14-16(20(29)24-22-26-25-21(32-22)15-5-2-1-3-6-15)13-19-7-4-12-27(19)17-8-10-18(11-9-17)28(30)31/h4,7-13,15H,1-3,5-6H2,(H,24,26,29)/b16-13-.
What are the key properties of (Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide?
(Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide has a molecular weight of 448.51 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide is sourced from PubChem (CID 170915681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).