(3S,6S)-6-benzhydryl-N-(thiophen-2-ylmethyl)oxan-3-amine

C23H25NOS — CID 46869266

IUPAC(3S,6S)-6-benzhydryl-N-(thiophen-2-ylmethyl)oxan-3-amine
SMILESc1ccc(C(c2ccccc2)[C@@H]2CC[C@H](NCc3cccs3)CO2)cc1
InChIInChI=1S/C23H25NOS/c1-3-8-18(9-4-1)23(19-10-5-2-6-11-19)22-14-13-20(17-25-22)24-16-21-12-7-15-26-21/h1-12,15,20,22-24H,13-14,16-17H2/t20-,22-/m0/s1
InChIKeyVWWCNBBOUNLRTM-UNMCSNQZSA-N
MW363.53 g/mol
LogP5.22
Rot. Bonds6

About (3S,6S)-6-benzhydryl-N-(thiophen-2-ylmethyl)oxan-3-amine

(3S,6S)-6-benzhydryl-N-(thiophen-2-ylmethyl)oxan-3-amine (PubChem CID 46869266) has the molecular formula C23H25NOS and a molecular weight of 363.53 g/mol. Its IUPAC name is (3S,6S)-6-benzhydryl-N-(thiophen-2-ylmethyl)oxan-3-amine.

Molecular Properties

Compound Name(3S,6S)-6-benzhydryl-N-(thiophen-2-ylmethyl)oxan-3-amine
PubChem CID46869266
Molecular FormulaC23H25NOS
Molecular Weight363.53 g/mol
Exact Mass363.17
IUPAC Name(3S,6S)-6-benzhydryl-N-(thiophen-2-ylmethyl)oxan-3-amine
SMILESc1ccc(C(c2ccccc2)[C@@H]2CC[C@H](NCc3cccs3)CO2)cc1
InChIInChI=1S/C23H25NOS/c1-3-8-18(9-4-1)23(19-10-5-2-6-11-19)22-14-13-20(17-25-22)24-16-21-12-7-15-26-21/h1-12,15,20,22-24H,13-14,16-17H2/t20-,22-/m0/s1
InChIKeyVWWCNBBOUNLRTM-UNMCSNQZSA-N
XLogP5.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.53
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-benzhydryl-N-(thiophen-2-ylmethyl)oxan-3-amine?
The IUPAC name of (3S,6S)-6-benzhydryl-N-(thiophen-2-ylmethyl)oxan-3-amine (CID 46869266) is (3S,6S)-6-benzhydryl-N-(thiophen-2-ylmethyl)oxan-3-amine.
What is the SMILES notation for (3S,6S)-6-benzhydryl-N-(thiophen-2-ylmethyl)oxan-3-amine?
The canonical SMILES for (3S,6S)-6-benzhydryl-N-(thiophen-2-ylmethyl)oxan-3-amine is c1ccc(C(c2ccccc2)[C@@H]2CC[C@H](NCc3cccs3)CO2)cc1.
What is the InChIKey of (3S,6S)-6-benzhydryl-N-(thiophen-2-ylmethyl)oxan-3-amine?
The InChIKey is VWWCNBBOUNLRTM-UNMCSNQZSA-N. The full InChI is InChI=1S/C23H25NOS/c1-3-8-18(9-4-1)23(19-10-5-2-6-11-19)22-14-13-20(17-25-22)24-16-21-12-7-15-26-21/h1-12,15,20,22-24H,13-14,16-17H2/t20-,22-/m0/s1.
What are the key properties of (3S,6S)-6-benzhydryl-N-(thiophen-2-ylmethyl)oxan-3-amine?
(3S,6S)-6-benzhydryl-N-(thiophen-2-ylmethyl)oxan-3-amine has a molecular weight of 363.53 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-benzhydryl-N-(thiophen-2-ylmethyl)oxan-3-amine is sourced from PubChem (CID 46869266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).