N-[3-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide

C25H29N5O3S — CID 92871851

About N-[3-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide

N-[3-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92871851) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is N-[3-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 92871851
• Molecular Formula: C25H29N5O3S
• Molecular Weight: 479.61 g/mol
• Exact Mass: 479.20
• IUPAC Name: N-[3-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: C[C@@H]1CCCCN1CCNC(=O)c1cccc(NC(=O)c2nnc(COc3ccccc3)s2)c1
• InChI: InChI=1S/C25H29N5O3S/c1-18-8-5-6-14-30(18)15-13-26-23(31)19-9-7-10-20(16-19)27-24(32)25-29-28-22(34-25)17-33-21-11-3-2-4-12-21/h2-4,7,9-12,16,18H,5-6,8,13-15,17H2,1H3,(H,26,31)(H,27,32)/t18-/m1/s1
• InChIKey: CRJPDWLWSVAUPY-GOSISDBHSA-N
• XLogP: 3.97
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.61
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-[3-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide (CID 92871851) is N-[3-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for N-[3-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for N-[3-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide is C[C@@H]1CCCCN1CCNC(=O)c1cccc(NC(=O)c2nnc(COc3ccccc3)s2)c1.

What is the InChIKey of N-[3-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is CRJPDWLWSVAUPY-GOSISDBHSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-18-8-5-6-14-30(18)15-13-26-23(31)19-9-7-10-20(16-19)27-24(32)25-29-28-22(34-25)17-33-21-11-3-2-4-12-21/h2-4,7,9-12,16,18H,5-6,8,13-15,17H2,1H3,(H,26,31)(H,27,32)/t18-/m1/s1.

What are the key properties of N-[3-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide?

N-[3-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 479.61 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92871851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).