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

C14H15N3OS — CID 898906

IUPAC(E)-3-(4-propan-2-ylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)Nc2nncs2)cc1
InChIInChI=1S/C14H15N3OS/c1-10(2)12-6-3-11(4-7-12)5-8-13(18)16-14-17-15-9-19-14/h3-10H,1-2H3,(H,16,17,18)/b8-5+
InChIKeyYMDNNURLKSSGHB-VMPITWQZSA-N
MW273.36 g/mol
LogP3.31
Rot. Bonds4

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

(E)-3-(4-propan-2-ylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 898906) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is (E)-3-(4-propan-2-ylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-propan-2-ylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID898906
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name(E)-3-(4-propan-2-ylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)Nc2nncs2)cc1
InChIInChI=1S/C14H15N3OS/c1-10(2)12-6-3-11(4-7-12)5-8-13(18)16-14-17-15-9-19-14/h3-10H,1-2H3,(H,16,17,18)/b8-5+
InChIKeyYMDNNURLKSSGHB-VMPITWQZSA-N
XLogP3.31
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.31
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)-3-(4-propan-2-ylphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide
CID 937913
(E)-2-cyano-3-phenyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 2374884
(E)-3-(4-tert-butylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 844289
3-phenyl-N-(1,3,4-thiadiazol-2-yl)butanamide
CID 3155175
2-(4-methylphenyl)-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 647921
2-Phenyl-N-(1,3,4-thiadiazol-2-yl)cyclopropanecarboxamide
CID 588107
4-(Propan-2-yl)-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 848586
3-(4-isopropylphenyl)-N-1H-tetrazol-5-ylacrylamide
CID 897512
Cambridge id 6946749
CID 801108
4-ethyl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 2225240
(2E)-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 6253171
(2E)-3-(4-Ethylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-YL)prop-2-enamide
CID 7730583

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-propan-2-ylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-propan-2-ylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 898906) is (E)-3-(4-propan-2-ylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-propan-2-ylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-propan-2-ylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide is CC(C)c1ccc(/C=C/C(=O)Nc2nncs2)cc1.
What is the InChIKey of (E)-3-(4-propan-2-ylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is YMDNNURLKSSGHB-VMPITWQZSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-10(2)12-6-3-11(4-7-12)5-8-13(18)16-14-17-15-9-19-14/h3-10H,1-2H3,(H,16,17,18)/b8-5+.
What are the key properties of (E)-3-(4-propan-2-ylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-3-(4-propan-2-ylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 273.36 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-propan-2-ylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 898906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).