N-[3-acetyl-2-(4-propan-2-ylphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide

C15H19N3O2S — CID 3130971

IUPACN-[3-acetyl-2-(4-propan-2-ylphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)C(c2ccc(C(C)C)cc2)S1
InChIInChI=1S/C15H19N3O2S/c1-9(2)12-5-7-13(8-6-12)14-18(11(4)20)17-15(21-14)16-10(3)19/h5-9,14H,1-4H3,(H,16,17,19)
InChIKeyPDPHQCQWRDAFQC-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.81
Rot. Bonds2

About N-[3-acetyl-2-(4-propan-2-ylphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide

N-[3-acetyl-2-(4-propan-2-ylphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide (PubChem CID 3130971) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is N-[3-acetyl-2-(4-propan-2-ylphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-acetyl-2-(4-propan-2-ylphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide
PubChem CID3130971
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC NameN-[3-acetyl-2-(4-propan-2-ylphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)C(c2ccc(C(C)C)cc2)S1
InChIInChI=1S/C15H19N3O2S/c1-9(2)12-5-7-13(8-6-12)14-18(11(4)20)17-15(21-14)16-10(3)19/h5-9,14H,1-4H3,(H,16,17,19)
InChIKeyPDPHQCQWRDAFQC-UHFFFAOYSA-N
XLogP2.81
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

K-858
CID 2930014
N-[(5S)-4-acetyl-5-methyl-5-phenyl-1,3,4-thiadiazol-2-yl]acetamide
CID 686905
N-benzyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2085020
N-[(4-methylphenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2576669
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 4317730
N-[4-acetyl-5-(4-bromophenyl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide
CID 2881195
N-[4-acetyl-5-(4-ethylphenyl)-5-methyl-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide
CID 2925344
N-[4-acetyl-5-(4-fluorophenyl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide
CID 2881296
2-methyl-N-[5-methyl-4-(2-methylpropanoyl)-5-phenyl-1,3,4-thiadiazol-2-yl]propanamide
CID 118721855
3-methyl-N-[5-methyl-4-(3-methylbutanoyl)-5-phenyl-1,3,4-thiadiazol-2-yl]butanamide
CID 118721856
N-[4-acetyl-5-(2,5-difluorophenyl)-5-methyl-1,3,4-thiadiazol-2-yl]acetamide
CID 127037279
N-[4-acetyl-5-(4-methylphenyl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide
CID 2872297

Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-2-(4-propan-2-ylphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide?
The IUPAC name of N-[3-acetyl-2-(4-propan-2-ylphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide (CID 3130971) is N-[3-acetyl-2-(4-propan-2-ylphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide.
What is the SMILES notation for N-[3-acetyl-2-(4-propan-2-ylphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide?
The canonical SMILES for N-[3-acetyl-2-(4-propan-2-ylphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide is CC(=O)NC1=NN(C(C)=O)C(c2ccc(C(C)C)cc2)S1.
What is the InChIKey of N-[3-acetyl-2-(4-propan-2-ylphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide?
The InChIKey is PDPHQCQWRDAFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-9(2)12-5-7-13(8-6-12)14-18(11(4)20)17-15(21-14)16-10(3)19/h5-9,14H,1-4H3,(H,16,17,19).
What are the key properties of N-[3-acetyl-2-(4-propan-2-ylphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide?
N-[3-acetyl-2-(4-propan-2-ylphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide has a molecular weight of 305.40 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetyl-2-(4-propan-2-ylphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide is sourced from PubChem (CID 3130971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).