N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C18H25N5OS2 — CID 16517859

About N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 16517859) has the molecular formula C18H25N5OS2 and a molecular weight of 391.57 g/mol. Its IUPAC name is N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 16517859
• Molecular Formula: C18H25N5OS2
• Molecular Weight: 391.57 g/mol
• Exact Mass: 391.15
• IUPAC Name: N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: C=CCNc1nnc(SCC(=O)Nc2ccc(N(CC)C(C)C)cc2)s1
• InChI: InChI=1S/C18H25N5OS2/c1-5-11-19-17-21-22-18(26-17)25-12-16(24)20-14-7-9-15(10-8-14)23(6-2)13(3)4/h5,7-10,13H,1,6,11-12H2,2-4H3,(H,19,21)(H,20,24)
• InChIKey: HUMHXTYBQRNDID-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.57
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 16517859) is N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is C=CCNc1nnc(SCC(=O)Nc2ccc(N(CC)C(C)C)cc2)s1.

What is the InChIKey of N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is HUMHXTYBQRNDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS2/c1-5-11-19-17-21-22-18(26-17)25-12-16(24)20-14-7-9-15(10-8-14)23(6-2)13(3)4/h5,7-10,13H,1,6,11-12H2,2-4H3,(H,19,21)(H,20,24).

What are the key properties of N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 391.57 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 16517859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).