(1S)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(1,3-oxazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine

C25H27N5O2S — CID 89215394

IUPAC(1S)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(1,3-oxazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCC[C@@H]4NCc3cnco3)s2)cc1N
InChIInChI=1S/C25H27N5O2S/c1-15(2)32-23-10-9-16(11-21(23)26)24-29-30-25(33-24)20-7-3-6-19-18(20)5-4-8-22(19)28-13-17-12-27-14-31-17/h3,6-7,9-12,14-15,22,28H,4-5,8,13,26H2,1-2H3/t22-/m0/s1
InChIKeySLEPXBXRSBIXNB-QFIPXVFZSA-N
MW461.59 g/mol
LogP5.40
Rot. Bonds7

About (1S)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(1,3-oxazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine

(1S)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(1,3-oxazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 89215394) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is (1S)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(1,3-oxazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name(1S)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(1,3-oxazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID89215394
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name(1S)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(1,3-oxazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCC[C@@H]4NCc3cnco3)s2)cc1N
InChIInChI=1S/C25H27N5O2S/c1-15(2)32-23-10-9-16(11-21(23)26)24-29-30-25(33-24)20-7-3-6-19-18(20)5-4-8-22(19)28-13-17-12-27-14-31-17/h3,6-7,9-12,14-15,22,28H,4-5,8,13,26H2,1-2H3/t22-/m0/s1
InChIKeySLEPXBXRSBIXNB-QFIPXVFZSA-N
XLogP5.40
TPSA99.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(1,3-oxazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(1,3-oxazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of (1S)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(1,3-oxazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine (CID 89215394) is (1S)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(1,3-oxazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for (1S)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(1,3-oxazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for (1S)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(1,3-oxazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine is CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCC[C@@H]4NCc3cnco3)s2)cc1N.
What is the InChIKey of (1S)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(1,3-oxazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is SLEPXBXRSBIXNB-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-15(2)32-23-10-9-16(11-21(23)26)24-29-30-25(33-24)20-7-3-6-19-18(20)5-4-8-22(19)28-13-17-12-27-14-31-17/h3,6-7,9-12,14-15,22,28H,4-5,8,13,26H2,1-2H3/t22-/m0/s1.
What are the key properties of (1S)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(1,3-oxazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine?
(1S)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(1,3-oxazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 461.59 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(1,3-oxazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 89215394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).