(E)-3-(2-chlorophenyl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide

C17H20ClN5OS — CID 6478885

IUPAC(E)-3-(2-chlorophenyl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)Nc1nnc(NCCN2CCCC2)s1
InChIInChI=1S/C17H20ClN5OS/c18-14-6-2-1-5-13(14)7-8-15(24)20-17-22-21-16(25-17)19-9-12-23-10-3-4-11-23/h1-2,5-8H,3-4,9-12H2,(H,19,21)(H,20,22,24)/b8-7+
InChIKeyLHKCOYCZAOLZAQ-BQYQJAHWSA-N
MW377.90 g/mol
LogP3.35
Rot. Bonds7

About (E)-3-(2-chlorophenyl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 6478885) has the molecular formula C17H20ClN5OS and a molecular weight of 377.90 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
PubChem CID6478885
Molecular FormulaC17H20ClN5OS
Molecular Weight377.90 g/mol
Exact Mass377.11
IUPAC Name(E)-3-(2-chlorophenyl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)Nc1nnc(NCCN2CCCC2)s1
InChIInChI=1S/C17H20ClN5OS/c18-14-6-2-1-5-13(14)7-8-15(24)20-17-22-21-16(25-17)19-9-12-23-10-3-4-11-23/h1-2,5-8H,3-4,9-12H2,(H,19,21)(H,20,22,24)/b8-7+
InChIKeyLHKCOYCZAOLZAQ-BQYQJAHWSA-N
XLogP3.35
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.90
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(2-morpholin-4-ylethylamino)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 509910
(E)-3-(2-chlorophenyl)-N-[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 6478878
(E)-3-(2-chlorophenyl)-N-[5-[2-(4-sulfamoylphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 6478824
3-(2-chlorophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 897168
(E)-3-(2-chlorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19211921
(E)-3-(2-chlorophenyl)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17203498
N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 509844
(E)-3-(2-chlorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 2679319
(E)-3-(2-chlorophenyl)-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17203493
(E)-3-(2-chlorophenyl)-N-[5-[1-(3,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17203495
(E)-3-(2-chlorophenyl)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17203490
3-phenyl-N-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 509950

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 6478885) is (E)-3-(2-chlorophenyl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide is O=C(/C=C/c1ccccc1Cl)Nc1nnc(NCCN2CCCC2)s1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The InChIKey is LHKCOYCZAOLZAQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H20ClN5OS/c18-14-6-2-1-5-13(14)7-8-15(24)20-17-22-21-16(25-17)19-9-12-23-10-3-4-11-23/h1-2,5-8H,3-4,9-12H2,(H,19,21)(H,20,22,24)/b8-7+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 377.90 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 6478885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).