3-[5-[4-[5-(4-tert-butylthian-4-yl)-2-methylhexan-2-yl]oxan-4-yl]-2,5-dimethylhexan-2-yl]-3-propan-2-ylpiperidine

C37H71NOS — CID 170173687

IUPAC3-[5-[4-[5-(4-tert-butylthian-4-yl)-2-methylhexan-2-yl]oxan-4-yl]-2,5-dimethylhexan-2-yl]-3-propan-2-ylpiperidine
SMILESCC(CCC(C)(C)C1(C(C)(C)CCC(C)(C)C2(C(C)C)CCCNC2)CCOCC1)C1(C(C)(C)C)CCSCC1
InChIInChI=1S/C37H71NOS/c1-29(2)36(15-13-23-38-28-36)32(7,8)17-18-34(11,12)37(19-24-39-25-20-37)33(9,10)16-14-30(3)35(31(4,5)6)21-26-40-27-22-35/h29-30,38H,13-28H2,1-12H3
InChIKeyHWUUKFHDFBQHRR-UHFFFAOYSA-N
MW578.05 g/mol
LogP10.64
Rot. Bonds11

About 3-[5-[4-[5-(4-tert-butylthian-4-yl)-2-methylhexan-2-yl]oxan-4-yl]-2,5-dimethylhexan-2-yl]-3-propan-2-ylpiperidine

3-[5-[4-[5-(4-tert-butylthian-4-yl)-2-methylhexan-2-yl]oxan-4-yl]-2,5-dimethylhexan-2-yl]-3-propan-2-ylpiperidine (PubChem CID 170173687) has the molecular formula C37H71NOS and a molecular weight of 578.05 g/mol. Its IUPAC name is 3-[5-[4-[5-(4-tert-butylthian-4-yl)-2-methylhexan-2-yl]oxan-4-yl]-2,5-dimethylhexan-2-yl]-3-propan-2-ylpiperidine.

Molecular Properties

Compound Name3-[5-[4-[5-(4-tert-butylthian-4-yl)-2-methylhexan-2-yl]oxan-4-yl]-2,5-dimethylhexan-2-yl]-3-propan-2-ylpiperidine
PubChem CID170173687
Molecular FormulaC37H71NOS
Molecular Weight578.05 g/mol
Exact Mass577.53
IUPAC Name3-[5-[4-[5-(4-tert-butylthian-4-yl)-2-methylhexan-2-yl]oxan-4-yl]-2,5-dimethylhexan-2-yl]-3-propan-2-ylpiperidine
SMILESCC(CCC(C)(C)C1(C(C)(C)CCC(C)(C)C2(C(C)C)CCCNC2)CCOCC1)C1(C(C)(C)C)CCSCC1
InChIInChI=1S/C37H71NOS/c1-29(2)36(15-13-23-38-28-36)32(7,8)17-18-34(11,12)37(19-24-39-25-20-37)33(9,10)16-14-30(3)35(31(4,5)6)21-26-40-27-22-35/h29-30,38H,13-28H2,1-12H3
InChIKeyHWUUKFHDFBQHRR-UHFFFAOYSA-N
XLogP10.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.05
LogP ≤ 510.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[5-(4-tert-butylthian-4-yl)-2-methylhexan-2-yl]oxan-4-yl]-2,5-dimethylhexan-2-yl]-3-propan-2-ylpiperidine?
The IUPAC name of 3-[5-[4-[5-(4-tert-butylthian-4-yl)-2-methylhexan-2-yl]oxan-4-yl]-2,5-dimethylhexan-2-yl]-3-propan-2-ylpiperidine (CID 170173687) is 3-[5-[4-[5-(4-tert-butylthian-4-yl)-2-methylhexan-2-yl]oxan-4-yl]-2,5-dimethylhexan-2-yl]-3-propan-2-ylpiperidine.
What is the SMILES notation for 3-[5-[4-[5-(4-tert-butylthian-4-yl)-2-methylhexan-2-yl]oxan-4-yl]-2,5-dimethylhexan-2-yl]-3-propan-2-ylpiperidine?
The canonical SMILES for 3-[5-[4-[5-(4-tert-butylthian-4-yl)-2-methylhexan-2-yl]oxan-4-yl]-2,5-dimethylhexan-2-yl]-3-propan-2-ylpiperidine is CC(CCC(C)(C)C1(C(C)(C)CCC(C)(C)C2(C(C)C)CCCNC2)CCOCC1)C1(C(C)(C)C)CCSCC1.
What is the InChIKey of 3-[5-[4-[5-(4-tert-butylthian-4-yl)-2-methylhexan-2-yl]oxan-4-yl]-2,5-dimethylhexan-2-yl]-3-propan-2-ylpiperidine?
The InChIKey is HWUUKFHDFBQHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H71NOS/c1-29(2)36(15-13-23-38-28-36)32(7,8)17-18-34(11,12)37(19-24-39-25-20-37)33(9,10)16-14-30(3)35(31(4,5)6)21-26-40-27-22-35/h29-30,38H,13-28H2,1-12H3.
What are the key properties of 3-[5-[4-[5-(4-tert-butylthian-4-yl)-2-methylhexan-2-yl]oxan-4-yl]-2,5-dimethylhexan-2-yl]-3-propan-2-ylpiperidine?
3-[5-[4-[5-(4-tert-butylthian-4-yl)-2-methylhexan-2-yl]oxan-4-yl]-2,5-dimethylhexan-2-yl]-3-propan-2-ylpiperidine has a molecular weight of 578.05 g/mol, XLogP of 10.64, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[5-(4-tert-butylthian-4-yl)-2-methylhexan-2-yl]oxan-4-yl]-2,5-dimethylhexan-2-yl]-3-propan-2-ylpiperidine is sourced from PubChem (CID 170173687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).