N-(4-anilinophenyl)-N-propan-2-yl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C23H27N5OS2 — CID 55997802

About N-(4-anilinophenyl)-N-propan-2-yl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-(4-anilinophenyl)-N-propan-2-yl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 55997802) has the molecular formula C23H27N5OS2 and a molecular weight of 453.64 g/mol. Its IUPAC name is N-(4-anilinophenyl)-N-propan-2-yl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-anilinophenyl)-N-propan-2-yl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• PubChem CID: 55997802
• Molecular Formula: C23H27N5OS2
• Molecular Weight: 453.64 g/mol
• Exact Mass: 453.17
• IUPAC Name: N-(4-anilinophenyl)-N-propan-2-yl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• SMILES: CC(C)N(C(=O)CSc1nnc(N2CCCC2)s1)c1ccc(Nc2ccccc2)cc1
• InChI: InChI=1S/C23H27N5OS2/c1-17(2)28(20-12-10-19(11-13-20)24-18-8-4-3-5-9-18)21(29)16-30-23-26-25-22(31-23)27-14-6-7-15-27/h3-5,8-13,17,24H,6-7,14-16H2,1-2H3
• InChIKey: PKVUEFNTAHHSIL-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.64
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-anilinophenyl)-N-propan-2-yl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

The IUPAC name of N-(4-anilinophenyl)-N-propan-2-yl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 55997802) is N-(4-anilinophenyl)-N-propan-2-yl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(4-anilinophenyl)-N-propan-2-yl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-(4-anilinophenyl)-N-propan-2-yl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is CC(C)N(C(=O)CSc1nnc(N2CCCC2)s1)c1ccc(Nc2ccccc2)cc1.

What is the InChIKey of N-(4-anilinophenyl)-N-propan-2-yl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

The InChIKey is PKVUEFNTAHHSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS2/c1-17(2)28(20-12-10-19(11-13-20)24-18-8-4-3-5-9-18)21(29)16-30-23-26-25-22(31-23)27-14-6-7-15-27/h3-5,8-13,17,24H,6-7,14-16H2,1-2H3.

What are the key properties of N-(4-anilinophenyl)-N-propan-2-yl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

N-(4-anilinophenyl)-N-propan-2-yl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 453.64 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-anilinophenyl)-N-propan-2-yl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 55997802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).