(E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide

C18H21N5OS — CID 31509547

IUPAC(E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)Nc2nnc(C3CC3)s2)c1C
InChIInChI=1S/C18H21N5OS/c1-4-7-23-11(2)8-14(12(23)3)9-15(10-19)16(24)20-18-22-21-17(25-18)13-5-6-13/h8-9,13H,4-7H2,1-3H3,(H,20,22,24)/b15-9+
InChIKeyIFSHNTUJTTZWCY-OQLLNIDSSA-N
MW355.47 g/mol
LogP3.79
Rot. Bonds6

About (E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide

(E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide (PubChem CID 31509547) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is (E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
PubChem CID31509547
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name(E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)Nc2nnc(C3CC3)s2)c1C
InChIInChI=1S/C18H21N5OS/c1-4-7-23-11(2)8-14(12(23)3)9-15(10-19)16(24)20-18-22-21-17(25-18)13-5-6-13/h8-9,13H,4-7H2,1-3H3,(H,20,22,24)/b15-9+
InChIKeyIFSHNTUJTTZWCY-OQLLNIDSSA-N
XLogP3.79
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 53.79
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)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 6212956
2-cyano-N-(1-cyclopropylethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 102603928
(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)prop-2-enamide
CID 78772891
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 16547673
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 16545592
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide
CID 29402051
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 46797535
(E)-2-cyano-N-(2,5-difluorophenyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 26360466
(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 7900413
(E)-N-(2-chloro-4-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 7926639
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide
CID 16551397
(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide
CID 111486338

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide (CID 31509547) is (E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide is CCCn1c(C)cc(/C=C(\C#N)C(=O)Nc2nnc(C3CC3)s2)c1C.
What is the InChIKey of (E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide?
The InChIKey is IFSHNTUJTTZWCY-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-4-7-23-11(2)8-14(12(23)3)9-15(10-19)16(24)20-18-22-21-17(25-18)13-5-6-13/h8-9,13H,4-7H2,1-3H3,(H,20,22,24)/b15-9+.
What are the key properties of (E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide?
(E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide has a molecular weight of 355.47 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide is sourced from PubChem (CID 31509547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).