2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide

C22H25N5OS2 — CID 17395047

IUPAC2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
SMILESCc1ccc(Nc2nnc(SCC(=O)Nc3ccc(CN4CCCC4)cc3)s2)cc1
InChIInChI=1S/C22H25N5OS2/c1-16-4-8-19(9-5-16)24-21-25-26-22(30-21)29-15-20(28)23-18-10-6-17(7-11-18)14-27-12-2-3-13-27/h4-11H,2-3,12-15H2,1H3,(H,23,28)(H,24,25)
InChIKeyOAAOKAKKJFBIQT-UHFFFAOYSA-N
MW439.61 g/mol
LogP4.92
Rot. Bonds8

About 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide

2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide (PubChem CID 17395047) has the molecular formula C22H25N5OS2 and a molecular weight of 439.61 g/mol. Its IUPAC name is 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
PubChem CID17395047
Molecular FormulaC22H25N5OS2
Molecular Weight439.61 g/mol
Exact Mass439.15
IUPAC Name2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
SMILESCc1ccc(Nc2nnc(SCC(=O)Nc3ccc(CN4CCCC4)cc3)s2)cc1
InChIInChI=1S/C22H25N5OS2/c1-16-4-8-19(9-5-16)24-21-25-26-22(30-21)29-15-20(28)23-18-10-6-17(7-11-18)14-27-12-2-3-13-27/h4-11H,2-3,12-15H2,1H3,(H,23,28)(H,24,25)
InChIKeyOAAOKAKKJFBIQT-UHFFFAOYSA-N
XLogP4.92
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.61
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide (CID 17395047) is 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide is Cc1ccc(Nc2nnc(SCC(=O)Nc3ccc(CN4CCCC4)cc3)s2)cc1.
What is the InChIKey of 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide?
The InChIKey is OAAOKAKKJFBIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS2/c1-16-4-8-19(9-5-16)24-21-25-26-22(30-21)29-15-20(28)23-18-10-6-17(7-11-18)14-27-12-2-3-13-27/h4-11H,2-3,12-15H2,1H3,(H,23,28)(H,24,25).
What are the key properties of 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide?
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide has a molecular weight of 439.61 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 17395047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).