5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[2-(4-phenylpiperidin-1-yl)ethyl]pentanamide

C28H35N5O2S — CID 71453647

IUPAC5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[2-(4-phenylpiperidin-1-yl)ethyl]pentanamide
SMILESO=C(CCCCc1nnc(NC(=O)Cc2ccccc2)s1)NCCN1CCC(c2ccccc2)CC1
InChIInChI=1S/C28H35N5O2S/c34-25(29-17-20-33-18-15-24(16-19-33)23-11-5-2-6-12-23)13-7-8-14-27-31-32-28(36-27)30-26(35)21-22-9-3-1-4-10-22/h1-6,9-12,24H,7-8,13-21H2,(H,29,34)(H,30,32,35)
InChIKeyDXTWZKQUXJCHAK-UHFFFAOYSA-N
MW505.69 g/mol
LogP4.43
Rot. Bonds12

About 5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[2-(4-phenylpiperidin-1-yl)ethyl]pentanamide

5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[2-(4-phenylpiperidin-1-yl)ethyl]pentanamide (PubChem CID 71453647) has the molecular formula C28H35N5O2S and a molecular weight of 505.69 g/mol. Its IUPAC name is 5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[2-(4-phenylpiperidin-1-yl)ethyl]pentanamide.

Molecular Properties

Compound Name5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[2-(4-phenylpiperidin-1-yl)ethyl]pentanamide
PubChem CID71453647
Molecular FormulaC28H35N5O2S
Molecular Weight505.69 g/mol
Exact Mass505.25
IUPAC Name5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[2-(4-phenylpiperidin-1-yl)ethyl]pentanamide
SMILESO=C(CCCCc1nnc(NC(=O)Cc2ccccc2)s1)NCCN1CCC(c2ccccc2)CC1
InChIInChI=1S/C28H35N5O2S/c34-25(29-17-20-33-18-15-24(16-19-33)23-11-5-2-6-12-23)13-7-8-14-27-31-32-28(36-27)30-26(35)21-22-9-3-1-4-10-22/h1-6,9-12,24H,7-8,13-21H2,(H,29,34)(H,30,32,35)
InChIKeyDXTWZKQUXJCHAK-UHFFFAOYSA-N
XLogP4.43
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.69
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[2-(4-phenylpiperidin-1-yl)ethyl]pentanamide?
The IUPAC name of 5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[2-(4-phenylpiperidin-1-yl)ethyl]pentanamide (CID 71453647) is 5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[2-(4-phenylpiperidin-1-yl)ethyl]pentanamide.
What is the SMILES notation for 5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[2-(4-phenylpiperidin-1-yl)ethyl]pentanamide?
The canonical SMILES for 5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[2-(4-phenylpiperidin-1-yl)ethyl]pentanamide is O=C(CCCCc1nnc(NC(=O)Cc2ccccc2)s1)NCCN1CCC(c2ccccc2)CC1.
What is the InChIKey of 5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[2-(4-phenylpiperidin-1-yl)ethyl]pentanamide?
The InChIKey is DXTWZKQUXJCHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2S/c34-25(29-17-20-33-18-15-24(16-19-33)23-11-5-2-6-12-23)13-7-8-14-27-31-32-28(36-27)30-26(35)21-22-9-3-1-4-10-22/h1-6,9-12,24H,7-8,13-21H2,(H,29,34)(H,30,32,35).
What are the key properties of 5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[2-(4-phenylpiperidin-1-yl)ethyl]pentanamide?
5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[2-(4-phenylpiperidin-1-yl)ethyl]pentanamide has a molecular weight of 505.69 g/mol, XLogP of 4.43, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[2-(4-phenylpiperidin-1-yl)ethyl]pentanamide is sourced from PubChem (CID 71453647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).