N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C21H29N5O3S2 — CID 36858418

About N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 36858418) has the molecular formula C21H29N5O3S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 36858418
• Molecular Formula: C21H29N5O3S2
• Molecular Weight: 463.63 g/mol
• Exact Mass: 463.17
• IUPAC Name: N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(NC[C@H]2CCCO2)s1)NCc1ccccc1CN1CCOCC1
• InChI: InChI=1S/C21H29N5O3S2/c27-19(15-30-21-25-24-20(31-21)23-13-18-6-3-9-29-18)22-12-16-4-1-2-5-17(16)14-26-7-10-28-11-8-26/h1-2,4-5,18H,3,6-15H2,(H,22,27)(H,23,24)/t18-/m1/s1
• InChIKey: ZKQPVFZNMXJSKC-GOSISDBHSA-N
• XLogP: 2.37
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.63
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 36858418) is N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(NC[C@H]2CCCO2)s1)NCc1ccccc1CN1CCOCC1.

What is the InChIKey of N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is ZKQPVFZNMXJSKC-GOSISDBHSA-N. The full InChI is InChI=1S/C21H29N5O3S2/c27-19(15-30-21-25-24-20(31-21)23-13-18-6-3-9-29-18)22-12-16-4-1-2-5-17(16)14-26-7-10-28-11-8-26/h1-2,4-5,18H,3,6-15H2,(H,22,27)(H,23,24)/t18-/m1/s1.

What are the key properties of N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 463.63 g/mol, XLogP of 2.37, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 36858418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).