acetic acid;5-tert-butyl-4-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxamide

C20H31N5O4S — CID 154907963

About acetic acid;5-tert-butyl-4-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxamide

acetic acid;5-tert-butyl-4-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxamide (PubChem CID 154907963) has the molecular formula C20H31N5O4S and a molecular weight of 437.57 g/mol. Its IUPAC name is acetic acid;5-tert-butyl-4-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: acetic acid;5-tert-butyl-4-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxamide
• PubChem CID: 154907963
• Molecular Formula: C20H31N5O4S
• Molecular Weight: 437.57 g/mol
• Exact Mass: 437.21
• IUPAC Name: acetic acid;5-tert-butyl-4-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxamide
• SMILES: CC(=O)O.Cn1c(SCc2cc(C(N)=O)oc2C(C)(C)C)nnc1C1CCCNC1
• InChI: InChI=1S/C18H27N5O2S.C2H4O2/c1-18(2,3)14-12(8-13(25-14)15(19)24)10-26-17-22-21-16(23(17)4)11-6-5-7-20-9-11;1-2(3)4/h8,11,20H,5-7,9-10H2,1-4H3,(H2,19,24);1H3,(H,3,4)
• InChIKey: OMGPQJGQYXDGRH-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 136.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.57
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-tert-butyl-4-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxamide?

The IUPAC name of acetic acid;5-tert-butyl-4-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxamide (CID 154907963) is acetic acid;5-tert-butyl-4-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxamide.

What is the SMILES notation for acetic acid;5-tert-butyl-4-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxamide?

The canonical SMILES for acetic acid;5-tert-butyl-4-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxamide is CC(=O)O.Cn1c(SCc2cc(C(N)=O)oc2C(C)(C)C)nnc1C1CCCNC1.

What is the InChIKey of acetic acid;5-tert-butyl-4-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxamide?

The InChIKey is OMGPQJGQYXDGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2S.C2H4O2/c1-18(2,3)14-12(8-13(25-14)15(19)24)10-26-17-22-21-16(23(17)4)11-6-5-7-20-9-11;1-2(3)4/h8,11,20H,5-7,9-10H2,1-4H3,(H2,19,24);1H3,(H,3,4).

What are the key properties of acetic acid;5-tert-butyl-4-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxamide?

acetic acid;5-tert-butyl-4-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxamide has a molecular weight of 437.57 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;5-tert-butyl-4-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxamide is sourced from PubChem (CID 154907963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).