(3S)-1-[1-[4-(1,2,4-triazol-1-yl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine

C23H27N5O — CID 67310335

IUPAC(3S)-1-[1-[4-(1,2,4-triazol-1-yl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine
SMILESN[C@H]1CCCN(C2CCc3ccccc3C2Oc2ccc(-n3cncn3)cc2)C1
InChIInChI=1S/C23H27N5O/c24-18-5-3-13-27(14-18)22-12-7-17-4-1-2-6-21(17)23(22)29-20-10-8-19(9-11-20)28-16-25-15-26-28/h1-2,4,6,8-11,15-16,18,22-23H,3,5,7,12-14,24H2/t18-,22?,23?/m0/s1
InChIKeyVXDFDOWWVJHGFI-NWLLBJEDSA-N
MW389.50 g/mol
LogP3.13
Rot. Bonds4

About (3S)-1-[1-[4-(1,2,4-triazol-1-yl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine

(3S)-1-[1-[4-(1,2,4-triazol-1-yl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine (PubChem CID 67310335) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is (3S)-1-[1-[4-(1,2,4-triazol-1-yl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[1-[4-(1,2,4-triazol-1-yl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine
PubChem CID67310335
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name(3S)-1-[1-[4-(1,2,4-triazol-1-yl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine
SMILESN[C@H]1CCCN(C2CCc3ccccc3C2Oc2ccc(-n3cncn3)cc2)C1
InChIInChI=1S/C23H27N5O/c24-18-5-3-13-27(14-18)22-12-7-17-4-1-2-6-21(17)23(22)29-20-10-8-19(9-11-20)28-16-25-15-26-28/h1-2,4,6,8-11,15-16,18,22-23H,3,5,7,12-14,24H2/t18-,22?,23?/m0/s1
InChIKeyVXDFDOWWVJHGFI-NWLLBJEDSA-N
XLogP3.13
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[4-(1,2,4-triazol-1-yl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine?
The IUPAC name of (3S)-1-[1-[4-(1,2,4-triazol-1-yl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine (CID 67310335) is (3S)-1-[1-[4-(1,2,4-triazol-1-yl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine.
What is the SMILES notation for (3S)-1-[1-[4-(1,2,4-triazol-1-yl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine?
The canonical SMILES for (3S)-1-[1-[4-(1,2,4-triazol-1-yl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine is N[C@H]1CCCN(C2CCc3ccccc3C2Oc2ccc(-n3cncn3)cc2)C1.
What is the InChIKey of (3S)-1-[1-[4-(1,2,4-triazol-1-yl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine?
The InChIKey is VXDFDOWWVJHGFI-NWLLBJEDSA-N. The full InChI is InChI=1S/C23H27N5O/c24-18-5-3-13-27(14-18)22-12-7-17-4-1-2-6-21(17)23(22)29-20-10-8-19(9-11-20)28-16-25-15-26-28/h1-2,4,6,8-11,15-16,18,22-23H,3,5,7,12-14,24H2/t18-,22?,23?/m0/s1.
What are the key properties of (3S)-1-[1-[4-(1,2,4-triazol-1-yl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine?
(3S)-1-[1-[4-(1,2,4-triazol-1-yl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine has a molecular weight of 389.50 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-[4-(1,2,4-triazol-1-yl)phenoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine is sourced from PubChem (CID 67310335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).