cis-(1S,2R)-2-phenyl-N-[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide

C22H23N3OS2 — CID 11922985

IUPACcis-(1S,2R)-2-phenyl-N-[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
SMILESCC(C)c1ccc(CSc2nnc(NC(=O)[C@H]3C[C@H]3c3ccccc3)s2)cc1
InChIInChI=1S/C22H23N3OS2/c1-14(2)16-10-8-15(9-11-16)13-27-22-25-24-21(28-22)23-20(26)19-12-18(19)17-6-4-3-5-7-17/h3-11,14,18-19H,12-13H2,1-2H3,(H,23,24,26)/t18-,19-/m0/s1
InChIKeyCHSOUIYDIVFZIA-OALUTQOASA-N
MW409.58 g/mol
LogP5.70
Rot. Bonds7

About cis-(1S,2R)-2-phenyl-N-[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide

cis-(1S,2R)-2-phenyl-N-[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 11922985) has the molecular formula C22H23N3OS2 and a molecular weight of 409.58 g/mol. Its IUPAC name is cis-(1S,2R)-2-phenyl-N-[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-phenyl-N-[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID11922985
Molecular FormulaC22H23N3OS2
Molecular Weight409.58 g/mol
Exact Mass409.13
IUPAC Namecis-(1S,2R)-2-phenyl-N-[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
SMILESCC(C)c1ccc(CSc2nnc(NC(=O)[C@H]3C[C@H]3c3ccccc3)s2)cc1
InChIInChI=1S/C22H23N3OS2/c1-14(2)16-10-8-15(9-11-16)13-27-22-25-24-21(28-22)23-20(26)19-12-18(19)17-6-4-3-5-7-17/h3-11,14,18-19H,12-13H2,1-2H3,(H,23,24,26)/t18-,19-/m0/s1
InChIKeyCHSOUIYDIVFZIA-OALUTQOASA-N
XLogP5.70
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.58
LogP ≤ 55.70
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

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CID 123729437
2-phenyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
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N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-phenyl-N-[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-phenyl-N-[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide (CID 11922985) is cis-(1S,2R)-2-phenyl-N-[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-phenyl-N-[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-phenyl-N-[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide is CC(C)c1ccc(CSc2nnc(NC(=O)[C@H]3C[C@H]3c3ccccc3)s2)cc1.
What is the InChIKey of cis-(1S,2R)-2-phenyl-N-[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is CHSOUIYDIVFZIA-OALUTQOASA-N. The full InChI is InChI=1S/C22H23N3OS2/c1-14(2)16-10-8-15(9-11-16)13-27-22-25-24-21(28-22)23-20(26)19-12-18(19)17-6-4-3-5-7-17/h3-11,14,18-19H,12-13H2,1-2H3,(H,23,24,26)/t18-,19-/m0/s1.
What are the key properties of cis-(1S,2R)-2-phenyl-N-[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide?
cis-(1S,2R)-2-phenyl-N-[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 409.58 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-phenyl-N-[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 11922985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).