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

C17H17ClN6OS — CID 6478896

IUPAC(E)-3-(2-chlorophenyl)-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)Nc1nnc(NCCCn2ccnc2)s1
InChIInChI=1S/C17H17ClN6OS/c18-14-5-2-1-4-13(14)6-7-15(25)21-17-23-22-16(26-17)20-8-3-10-24-11-9-19-12-24/h1-2,4-7,9,11-12H,3,8,10H2,(H,20,22)(H,21,23,25)/b7-6+
InChIKeyBQVBHVSCUDTTCV-VOTSOKGWSA-N
MW388.88 g/mol
LogP3.54
Rot. Bonds8

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

(E)-3-(2-chlorophenyl)-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 6478896) has the molecular formula C17H17ClN6OS and a molecular weight of 388.88 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
PubChem CID6478896
Molecular FormulaC17H17ClN6OS
Molecular Weight388.88 g/mol
Exact Mass388.09
IUPAC Name(E)-3-(2-chlorophenyl)-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)Nc1nnc(NCCCn2ccnc2)s1
InChIInChI=1S/C17H17ClN6OS/c18-14-5-2-1-4-13(14)6-7-15(25)21-17-23-22-16(26-17)20-8-3-10-24-11-9-19-12-24/h1-2,4-7,9,11-12H,3,8,10H2,(H,20,22)(H,21,23,25)/b7-6+
InChIKeyBQVBHVSCUDTTCV-VOTSOKGWSA-N
XLogP3.54
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 6478896) is (E)-3-(2-chlorophenyl)-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide is O=C(/C=C/c1ccccc1Cl)Nc1nnc(NCCCn2ccnc2)s1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The InChIKey is BQVBHVSCUDTTCV-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H17ClN6OS/c18-14-5-2-1-4-13(14)6-7-15(25)21-17-23-22-16(26-17)20-8-3-10-24-11-9-19-12-24/h1-2,4-7,9,11-12H,3,8,10H2,(H,20,22)(H,21,23,25)/b7-6+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 388.88 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 6478896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).