1-[4-[2-[ethyl(2-methylpropyl)amino]ethyl]piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one

C22H35N5OS2 — CID 75442075

IUPAC1-[4-[2-[ethyl(2-methylpropyl)amino]ethyl]piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
SMILESCCN(CCC1CCN(C(=O)CCn2c(-c3cccs3)n[nH]c2=S)CC1)CC(C)C
InChIInChI=1S/C22H35N5OS2/c1-4-25(16-17(2)3)11-7-18-8-12-26(13-9-18)20(28)10-14-27-21(23-24-22(27)29)19-6-5-15-30-19/h5-6,15,17-18H,4,7-14,16H2,1-3H3,(H,24,29)
InChIKeyRXAXNZMZKSOVQB-UHFFFAOYSA-N
MW449.69 g/mol
LogP4.67
Rot. Bonds10

About 1-[4-[2-[ethyl(2-methylpropyl)amino]ethyl]piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one

1-[4-[2-[ethyl(2-methylpropyl)amino]ethyl]piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one (PubChem CID 75442075) has the molecular formula C22H35N5OS2 and a molecular weight of 449.69 g/mol. Its IUPAC name is 1-[4-[2-[ethyl(2-methylpropyl)amino]ethyl]piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[2-[ethyl(2-methylpropyl)amino]ethyl]piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
PubChem CID75442075
Molecular FormulaC22H35N5OS2
Molecular Weight449.69 g/mol
Exact Mass449.23
IUPAC Name1-[4-[2-[ethyl(2-methylpropyl)amino]ethyl]piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
SMILESCCN(CCC1CCN(C(=O)CCn2c(-c3cccs3)n[nH]c2=S)CC1)CC(C)C
InChIInChI=1S/C22H35N5OS2/c1-4-25(16-17(2)3)11-7-18-8-12-26(13-9-18)20(28)10-14-27-21(23-24-22(27)29)19-6-5-15-30-19/h5-6,15,17-18H,4,7-14,16H2,1-3H3,(H,24,29)
InChIKeyRXAXNZMZKSOVQB-UHFFFAOYSA-N
XLogP4.67
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.69
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[ethyl(2-methylpropyl)amino]ethyl]piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one?
The IUPAC name of 1-[4-[2-[ethyl(2-methylpropyl)amino]ethyl]piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one (CID 75442075) is 1-[4-[2-[ethyl(2-methylpropyl)amino]ethyl]piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[4-[2-[ethyl(2-methylpropyl)amino]ethyl]piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one?
The canonical SMILES for 1-[4-[2-[ethyl(2-methylpropyl)amino]ethyl]piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one is CCN(CCC1CCN(C(=O)CCn2c(-c3cccs3)n[nH]c2=S)CC1)CC(C)C.
What is the InChIKey of 1-[4-[2-[ethyl(2-methylpropyl)amino]ethyl]piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one?
The InChIKey is RXAXNZMZKSOVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5OS2/c1-4-25(16-17(2)3)11-7-18-8-12-26(13-9-18)20(28)10-14-27-21(23-24-22(27)29)19-6-5-15-30-19/h5-6,15,17-18H,4,7-14,16H2,1-3H3,(H,24,29).
What are the key properties of 1-[4-[2-[ethyl(2-methylpropyl)amino]ethyl]piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one?
1-[4-[2-[ethyl(2-methylpropyl)amino]ethyl]piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one has a molecular weight of 449.69 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[ethyl(2-methylpropyl)amino]ethyl]piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one is sourced from PubChem (CID 75442075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).