(E)-3-(3-methylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C15H17N3OS — CID 32624497

IUPAC(E)-3-(3-methylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCc1cccc(/C=C/C(=O)Nc2nnc(C(C)C)s2)c1
InChIInChI=1S/C15H17N3OS/c1-10(2)14-17-18-15(20-14)16-13(19)8-7-12-6-4-5-11(3)9-12/h4-10H,1-3H3,(H,16,18,19)/b8-7+
InChIKeyYXFMFQBFAQQDDR-BQYQJAHWSA-N
MW287.39 g/mol
LogP3.62
Rot. Bonds4

About (E)-3-(3-methylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(E)-3-(3-methylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 32624497) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is (E)-3-(3-methylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID32624497
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name(E)-3-(3-methylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCc1cccc(/C=C/C(=O)Nc2nnc(C(C)C)s2)c1
InChIInChI=1S/C15H17N3OS/c1-10(2)14-17-18-15(20-14)16-13(19)8-7-12-6-4-5-11(3)9-12/h4-10H,1-3H3,(H,16,18,19)/b8-7+
InChIKeyYXFMFQBFAQQDDR-BQYQJAHWSA-N
XLogP3.62
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 17417141
(E)-3-(4-fluorophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 724826
3-(1,3-benzodioxol-5-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 750673
(E)-3-(3-methylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 31494703
3-(3,4-diethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 1178462
(E)-3-(5-bromothiophen-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 24506380
3-(4-methyl-1,3-oxazol-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 91944258
(E)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 18864408
2-methyl-N-[4-[3-(3-methylphenyl)prop-2-enoylamino]phenyl]propanamide
CID 78773493
(E)-N-(4-acetamidophenyl)-3-(3-methylphenyl)prop-2-enamide
CID 26908907
(Z)-3-(3-methylphenyl)-N-phenylprop-2-enamide
CID 97305777
(2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide
CID 7495405

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-methylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 32624497) is (E)-3-(3-methylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-methylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is Cc1cccc(/C=C/C(=O)Nc2nnc(C(C)C)s2)c1.
What is the InChIKey of (E)-3-(3-methylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is YXFMFQBFAQQDDR-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-10(2)14-17-18-15(20-14)16-13(19)8-7-12-6-4-5-11(3)9-12/h4-10H,1-3H3,(H,16,18,19)/b8-7+.
What are the key properties of (E)-3-(3-methylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-3-(3-methylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 287.39 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 32624497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).