1-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopentane-1-carboxamide

C17H21N3OS2 — CID 100590163

IUPAC1-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopentane-1-carboxamide
SMILESCC(C)Sc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1
InChIInChI=1S/C17H21N3OS2/c1-12(2)22-16-20-19-15(23-16)18-14(21)17(10-6-7-11-17)13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,18,19,21)
InChIKeyJOFYJNMNDIQZQX-UHFFFAOYSA-N
MW347.51 g/mol
LogP4.49
Rot. Bonds5

About 1-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopentane-1-carboxamide

1-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopentane-1-carboxamide (PubChem CID 100590163) has the molecular formula C17H21N3OS2 and a molecular weight of 347.51 g/mol. Its IUPAC name is 1-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopentane-1-carboxamide
PubChem CID100590163
Molecular FormulaC17H21N3OS2
Molecular Weight347.51 g/mol
Exact Mass347.11
IUPAC Name1-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopentane-1-carboxamide
SMILESCC(C)Sc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1
InChIInChI=1S/C17H21N3OS2/c1-12(2)22-16-20-19-15(23-16)18-14(21)17(10-6-7-11-17)13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,18,19,21)
InChIKeyJOFYJNMNDIQZQX-UHFFFAOYSA-N
XLogP4.49
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-phenylcyclobutane-1-carboxamide
CID 32620190
2-(4-phenylphenyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100517523
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylcyclopropane-1-carboxamide
CID 29456239
N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 6919150
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-phenylcyclopropane-1-carboxamide
CID 27297044
2-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 3586064
(2S)-2-(4-methylphenyl)sulfanyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100636584
1-phenyl-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
CID 51122663
1-(4-chlorophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
CID 32624049
1-phenyl-N-[5-(1-phenylethyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 59765206
1-(benzenesulfonyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 133167934
N-[(2S)-1-aminopropan-2-yl]-1-phenylcyclopentane-1-carboxamide
CID 120505049

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopentane-1-carboxamide?
The IUPAC name of 1-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopentane-1-carboxamide (CID 100590163) is 1-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopentane-1-carboxamide.
What is the SMILES notation for 1-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopentane-1-carboxamide?
The canonical SMILES for 1-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopentane-1-carboxamide is CC(C)Sc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1.
What is the InChIKey of 1-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopentane-1-carboxamide?
The InChIKey is JOFYJNMNDIQZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS2/c1-12(2)22-16-20-19-15(23-16)18-14(21)17(10-6-7-11-17)13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,18,19,21).
What are the key properties of 1-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopentane-1-carboxamide?
1-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopentane-1-carboxamide has a molecular weight of 347.51 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopentane-1-carboxamide is sourced from PubChem (CID 100590163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).