3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N-ethyl-N-prop-1-en-2-ylsulfanylpropan-1-amine

C20H29N3OS — CID 167189702

IUPAC3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N-ethyl-N-prop-1-en-2-ylsulfanylpropan-1-amine
SMILESC=C(C)SN(CC)CCCN1CCC(c2noc3ccccc23)CC1
InChIInChI=1S/C20H29N3OS/c1-4-23(25-16(2)3)13-7-12-22-14-10-17(11-15-22)20-18-8-5-6-9-19(18)24-21-20/h5-6,8-9,17H,2,4,7,10-15H2,1,3H3
InChIKeyXDUKJATXYPKGBQ-UHFFFAOYSA-N
MW359.54 g/mol
LogP4.90
Rot. Bonds8

About 3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N-ethyl-N-prop-1-en-2-ylsulfanylpropan-1-amine

3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N-ethyl-N-prop-1-en-2-ylsulfanylpropan-1-amine (PubChem CID 167189702) has the molecular formula C20H29N3OS and a molecular weight of 359.54 g/mol. Its IUPAC name is 3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N-ethyl-N-prop-1-en-2-ylsulfanylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N-ethyl-N-prop-1-en-2-ylsulfanylpropan-1-amine
PubChem CID167189702
Molecular FormulaC20H29N3OS
Molecular Weight359.54 g/mol
Exact Mass359.20
IUPAC Name3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N-ethyl-N-prop-1-en-2-ylsulfanylpropan-1-amine
SMILESC=C(C)SN(CC)CCCN1CCC(c2noc3ccccc23)CC1
InChIInChI=1S/C20H29N3OS/c1-4-23(25-16(2)3)13-7-12-22-14-10-17(11-15-22)20-18-8-5-6-9-19(18)24-21-20/h5-6,8-9,17H,2,4,7,10-15H2,1,3H3
InChIKeyXDUKJATXYPKGBQ-UHFFFAOYSA-N
XLogP4.90
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N-ethyl-N-prop-1-en-2-ylsulfanylpropan-1-amine?
The IUPAC name of 3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N-ethyl-N-prop-1-en-2-ylsulfanylpropan-1-amine (CID 167189702) is 3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N-ethyl-N-prop-1-en-2-ylsulfanylpropan-1-amine.
What is the SMILES notation for 3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N-ethyl-N-prop-1-en-2-ylsulfanylpropan-1-amine?
The canonical SMILES for 3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N-ethyl-N-prop-1-en-2-ylsulfanylpropan-1-amine is C=C(C)SN(CC)CCCN1CCC(c2noc3ccccc23)CC1.
What is the InChIKey of 3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N-ethyl-N-prop-1-en-2-ylsulfanylpropan-1-amine?
The InChIKey is XDUKJATXYPKGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3OS/c1-4-23(25-16(2)3)13-7-12-22-14-10-17(11-15-22)20-18-8-5-6-9-19(18)24-21-20/h5-6,8-9,17H,2,4,7,10-15H2,1,3H3.
What are the key properties of 3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N-ethyl-N-prop-1-en-2-ylsulfanylpropan-1-amine?
3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N-ethyl-N-prop-1-en-2-ylsulfanylpropan-1-amine has a molecular weight of 359.54 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N-ethyl-N-prop-1-en-2-ylsulfanylpropan-1-amine is sourced from PubChem (CID 167189702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).