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

C27H29N5OS — CID 89215399

IUPAC(1S)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCC[C@@H]4NCc3ccncc3)s2)cc1N
InChIInChI=1S/C27H29N5OS/c1-17(2)33-25-10-9-19(15-23(25)28)26-31-32-27(34-26)22-7-3-6-21-20(22)5-4-8-24(21)30-16-18-11-13-29-14-12-18/h3,6-7,9-15,17,24,30H,4-5,8,16,28H2,1-2H3/t24-/m0/s1
InChIKeyMTXCRSVTMKXXBW-DEOSSOPVSA-N
MW471.63 g/mol
LogP5.80
Rot. Bonds7

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

(1S)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 89215399) has the molecular formula C27H29N5OS and a molecular weight of 471.63 g/mol. Its IUPAC name is (1S)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(pyridin-4-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-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID89215399
Molecular FormulaC27H29N5OS
Molecular Weight471.63 g/mol
Exact Mass471.21
IUPAC Name(1S)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCC[C@@H]4NCc3ccncc3)s2)cc1N
InChIInChI=1S/C27H29N5OS/c1-17(2)33-25-10-9-19(15-23(25)28)26-31-32-27(34-26)22-7-3-6-21-20(22)5-4-8-24(21)30-16-18-11-13-29-14-12-18/h3,6-7,9-15,17,24,30H,4-5,8,16,28H2,1-2H3/t24-/m0/s1
InChIKeyMTXCRSVTMKXXBW-DEOSSOPVSA-N
XLogP5.80
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(pyridin-4-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-(pyridin-4-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-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine (CID 89215399) is (1S)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(pyridin-4-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-(pyridin-4-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-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine is CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCC[C@@H]4NCc3ccncc3)s2)cc1N.
What is the InChIKey of (1S)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is MTXCRSVTMKXXBW-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29N5OS/c1-17(2)33-25-10-9-19(15-23(25)28)26-31-32-27(34-26)22-7-3-6-21-20(22)5-4-8-24(21)30-16-18-11-13-29-14-12-18/h3,6-7,9-15,17,24,30H,4-5,8,16,28H2,1-2H3/t24-/m0/s1.
What are the key properties of (1S)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine?
(1S)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 471.63 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 89215399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).