N-(3-chlorophenyl)-5-[3-[2-[(2S)-2-methylpiperidin-1-yl]ethylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide

C20H26ClN5O2S — CID 92875905

About N-(3-chlorophenyl)-5-[3-[2-[(2S)-2-methylpiperidin-1-yl]ethylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide

N-(3-chlorophenyl)-5-[3-[2-[(2S)-2-methylpiperidin-1-yl]ethylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92875905) has the molecular formula C20H26ClN5O2S and a molecular weight of 435.98 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[3-[2-[(2S)-2-methylpiperidin-1-yl]ethylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-5-[3-[2-[(2S)-2-methylpiperidin-1-yl]ethylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 92875905
• Molecular Formula: C20H26ClN5O2S
• Molecular Weight: 435.98 g/mol
• Exact Mass: 435.15
• IUPAC Name: N-(3-chlorophenyl)-5-[3-[2-[(2S)-2-methylpiperidin-1-yl]ethylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: C[C@H]1CCCCN1CCNC(=O)CCc1nnc(C(=O)Nc2cccc(Cl)c2)s1
• InChI: InChI=1S/C20H26ClN5O2S/c1-14-5-2-3-11-26(14)12-10-22-17(27)8-9-18-24-25-20(29-18)19(28)23-16-7-4-6-15(21)13-16/h4,6-7,13-14H,2-3,5,8-12H2,1H3,(H,22,27)(H,23,28)/t14-/m0/s1
• InChIKey: JKPYUJKQNDWLBE-AWEZNQCLSA-N
• XLogP: 3.37
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.98
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-[3-[2-[(2S)-2-methylpiperidin-1-yl]ethylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-(3-chlorophenyl)-5-[3-[2-[(2S)-2-methylpiperidin-1-yl]ethylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide (CID 92875905) is N-(3-chlorophenyl)-5-[3-[2-[(2S)-2-methylpiperidin-1-yl]ethylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for N-(3-chlorophenyl)-5-[3-[2-[(2S)-2-methylpiperidin-1-yl]ethylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for N-(3-chlorophenyl)-5-[3-[2-[(2S)-2-methylpiperidin-1-yl]ethylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide is C[C@H]1CCCCN1CCNC(=O)CCc1nnc(C(=O)Nc2cccc(Cl)c2)s1.

What is the InChIKey of N-(3-chlorophenyl)-5-[3-[2-[(2S)-2-methylpiperidin-1-yl]ethylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is JKPYUJKQNDWLBE-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26ClN5O2S/c1-14-5-2-3-11-26(14)12-10-22-17(27)8-9-18-24-25-20(29-18)19(28)23-16-7-4-6-15(21)13-16/h4,6-7,13-14H,2-3,5,8-12H2,1H3,(H,22,27)(H,23,28)/t14-/m0/s1.

What are the key properties of N-(3-chlorophenyl)-5-[3-[2-[(2S)-2-methylpiperidin-1-yl]ethylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide?

N-(3-chlorophenyl)-5-[3-[2-[(2S)-2-methylpiperidin-1-yl]ethylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 435.98 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-5-[3-[2-[(2S)-2-methylpiperidin-1-yl]ethylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92875905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).