N,N-dimethyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanamine

C16H23N3O3S2 — CID 2559537

IUPACN,N-dimethyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanamine
SMILESCN(C)CCSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1
InChIInChI=1S/C16H23N3O3S2/c1-18(2)10-11-23-16-17-14-12-13(6-7-15(14)22-16)24(20,21)19-8-4-3-5-9-19/h6-7,12H,3-5,8-11H2,1-2H3
InChIKeyZVBRAFAPGFYNEY-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.66
Rot. Bonds6

About N,N-dimethyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanamine

N,N-dimethyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanamine (PubChem CID 2559537) has the molecular formula C16H23N3O3S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is N,N-dimethyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanamine
PubChem CID2559537
Molecular FormulaC16H23N3O3S2
Molecular Weight369.51 g/mol
Exact Mass369.12
IUPAC NameN,N-dimethyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanamine
SMILESCN(C)CCSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1
InChIInChI=1S/C16H23N3O3S2/c1-18(2)10-11-23-16-17-14-12-13(6-7-15(14)22-16)24(20,21)19-8-4-3-5-9-19/h6-7,12H,3-5,8-11H2,1-2H3
InChIKeyZVBRAFAPGFYNEY-UHFFFAOYSA-N
XLogP2.66
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanamine (CID 2559537) is N,N-dimethyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanamine is CN(C)CCSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1.
What is the InChIKey of N,N-dimethyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanamine?
The InChIKey is ZVBRAFAPGFYNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S2/c1-18(2)10-11-23-16-17-14-12-13(6-7-15(14)22-16)24(20,21)19-8-4-3-5-9-19/h6-7,12H,3-5,8-11H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanamine?
N,N-dimethyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanamine has a molecular weight of 369.51 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanamine is sourced from PubChem (CID 2559537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).