N-[2-(4-aminophenyl)-1-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide

C21H21ClN4OS — CID 138586593

IUPACN-[2-(4-aminophenyl)-1-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide
SMILESCC(=O)NC(Cc1ccc(N)cc1)c1nnc(C2(c3ccc(Cl)cc3)CC2)s1
InChIInChI=1S/C21H21ClN4OS/c1-13(27)24-18(12-14-2-8-17(23)9-3-14)19-25-26-20(28-19)21(10-11-21)15-4-6-16(22)7-5-15/h2-9,18H,10-12,23H2,1H3,(H,24,27)
InChIKeySUVKPUCEYBQUOZ-UHFFFAOYSA-N
MW412.95 g/mol
LogP4.27
Rot. Bonds6

About N-[2-(4-aminophenyl)-1-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide

N-[2-(4-aminophenyl)-1-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide (PubChem CID 138586593) has the molecular formula C21H21ClN4OS and a molecular weight of 412.95 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)-1-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)-1-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide
PubChem CID138586593
Molecular FormulaC21H21ClN4OS
Molecular Weight412.95 g/mol
Exact Mass412.11
IUPAC NameN-[2-(4-aminophenyl)-1-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide
SMILESCC(=O)NC(Cc1ccc(N)cc1)c1nnc(C2(c3ccc(Cl)cc3)CC2)s1
InChIInChI=1S/C21H21ClN4OS/c1-13(27)24-18(12-14-2-8-17(23)9-3-14)19-25-26-20(28-19)21(10-11-21)15-4-6-16(22)7-5-15/h2-9,18H,10-12,23H2,1H3,(H,24,27)
InChIKeySUVKPUCEYBQUOZ-UHFFFAOYSA-N
XLogP4.27
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.95
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)-1-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide?
The IUPAC name of N-[2-(4-aminophenyl)-1-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide (CID 138586593) is N-[2-(4-aminophenyl)-1-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-(4-aminophenyl)-1-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide?
The canonical SMILES for N-[2-(4-aminophenyl)-1-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide is CC(=O)NC(Cc1ccc(N)cc1)c1nnc(C2(c3ccc(Cl)cc3)CC2)s1.
What is the InChIKey of N-[2-(4-aminophenyl)-1-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide?
The InChIKey is SUVKPUCEYBQUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4OS/c1-13(27)24-18(12-14-2-8-17(23)9-3-14)19-25-26-20(28-19)21(10-11-21)15-4-6-16(22)7-5-15/h2-9,18H,10-12,23H2,1H3,(H,24,27).
What are the key properties of N-[2-(4-aminophenyl)-1-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide?
N-[2-(4-aminophenyl)-1-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide has a molecular weight of 412.95 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)-1-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide is sourced from PubChem (CID 138586593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).