3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanamide

C23H27N5O2S — CID 67472712

IUPAC3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanamide
SMILESCC(C)Oc1ccc(-c2nnc(-c3ccc4c(c3)CCN(CCC(N)=O)C4)s2)cc1N
InChIInChI=1S/C23H27N5O2S/c1-14(2)30-20-6-5-17(12-19(20)24)23-27-26-22(31-23)16-3-4-18-13-28(10-8-21(25)29)9-7-15(18)11-16/h3-6,11-12,14H,7-10,13,24H2,1-2H3,(H2,25,29)
InChIKeyNKXBJJWNKVICJO-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.47
Rot. Bonds7

About 3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanamide

3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanamide (PubChem CID 67472712) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanamide.

Molecular Properties

Compound Name3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanamide
PubChem CID67472712
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanamide
SMILESCC(C)Oc1ccc(-c2nnc(-c3ccc4c(c3)CCN(CCC(N)=O)C4)s2)cc1N
InChIInChI=1S/C23H27N5O2S/c1-14(2)30-20-6-5-17(12-19(20)24)23-27-26-22(31-23)16-3-4-18-13-28(10-8-21(25)29)9-7-15(18)11-16/h3-6,11-12,14H,7-10,13,24H2,1-2H3,(H2,25,29)
InChIKeyNKXBJJWNKVICJO-UHFFFAOYSA-N
XLogP3.47
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanamide?
The IUPAC name of 3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanamide (CID 67472712) is 3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanamide.
What is the SMILES notation for 3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanamide?
The canonical SMILES for 3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanamide is CC(C)Oc1ccc(-c2nnc(-c3ccc4c(c3)CCN(CCC(N)=O)C4)s2)cc1N.
What is the InChIKey of 3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanamide?
The InChIKey is NKXBJJWNKVICJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-14(2)30-20-6-5-17(12-19(20)24)23-27-26-22(31-23)16-3-4-18-13-28(10-8-21(25)29)9-7-15(18)11-16/h3-6,11-12,14H,7-10,13,24H2,1-2H3,(H2,25,29).
What are the key properties of 3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanamide?
3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanamide has a molecular weight of 437.57 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanamide is sourced from PubChem (CID 67472712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).