N-(3-chloro-4-methoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C15H17ClN4O2S2 — CID 51236047

About N-(3-chloro-4-methoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

N-(3-chloro-4-methoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 51236047) has the molecular formula C15H17ClN4O2S2 and a molecular weight of 384.91 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• PubChem CID: 51236047
• Molecular Formula: C15H17ClN4O2S2
• Molecular Weight: 384.91 g/mol
• Exact Mass: 384.05
• IUPAC Name: N-(3-chloro-4-methoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• SMILES: C=CCNc1nnc(SC(C)C(=O)Nc2ccc(OC)c(Cl)c2)s1
• InChI: InChI=1S/C15H17ClN4O2S2/c1-4-7-17-14-19-20-15(24-14)23-9(2)13(21)18-10-5-6-12(22-3)11(16)8-10/h4-6,8-9H,1,7H2,2-3H3,(H,17,19)(H,18,21)
• InChIKey: ADSGLBBGMQODBP-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 76.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.91
LogP ≤ 5	3.92
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-(3-chloro-4-methoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 51236047) is N-(3-chloro-4-methoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is C=CCNc1nnc(SC(C)C(=O)Nc2ccc(OC)c(Cl)c2)s1.

What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The InChIKey is ADSGLBBGMQODBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O2S2/c1-4-7-17-14-19-20-15(24-14)23-9(2)13(21)18-10-5-6-12(22-3)11(16)8-10/h4-6,8-9H,1,7H2,2-3H3,(H,17,19)(H,18,21).

What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

N-(3-chloro-4-methoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 384.91 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 51236047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).