2-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propane-1,3-diol

C24H30N4O3S — CID 67472670

IUPAC2-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propane-1,3-diol
SMILESCC(C)Oc1ccc(-c2nnc(-c3ccc4c(c3)CCN(C(CO)CO)CC4)s2)cc1N
InChIInChI=1S/C24H30N4O3S/c1-15(2)31-22-6-5-19(12-21(22)25)24-27-26-23(32-24)18-4-3-16-7-9-28(20(13-29)14-30)10-8-17(16)11-18/h3-6,11-12,15,20,29-30H,7-10,13-14,25H2,1-2H3
InChIKeyWOEJTKIQYINJNM-UHFFFAOYSA-N
MW454.60 g/mol
LogP3.00
Rot. Bonds7

About 2-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propane-1,3-diol

2-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propane-1,3-diol (PubChem CID 67472670) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is 2-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propane-1,3-diol
PubChem CID67472670
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Name2-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propane-1,3-diol
SMILESCC(C)Oc1ccc(-c2nnc(-c3ccc4c(c3)CCN(C(CO)CO)CC4)s2)cc1N
InChIInChI=1S/C24H30N4O3S/c1-15(2)31-22-6-5-19(12-21(22)25)24-27-26-23(32-24)18-4-3-16-7-9-28(20(13-29)14-30)10-8-17(16)11-18/h3-6,11-12,15,20,29-30H,7-10,13-14,25H2,1-2H3
InChIKeyWOEJTKIQYINJNM-UHFFFAOYSA-N
XLogP3.00
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propane-1,3-diol?
The IUPAC name of 2-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propane-1,3-diol (CID 67472670) is 2-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propane-1,3-diol.
What is the SMILES notation for 2-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propane-1,3-diol?
The canonical SMILES for 2-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propane-1,3-diol is CC(C)Oc1ccc(-c2nnc(-c3ccc4c(c3)CCN(C(CO)CO)CC4)s2)cc1N.
What is the InChIKey of 2-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propane-1,3-diol?
The InChIKey is WOEJTKIQYINJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-15(2)31-22-6-5-19(12-21(22)25)24-27-26-23(32-24)18-4-3-16-7-9-28(20(13-29)14-30)10-8-17(16)11-18/h3-6,11-12,15,20,29-30H,7-10,13-14,25H2,1-2H3.
What are the key properties of 2-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propane-1,3-diol?
2-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propane-1,3-diol has a molecular weight of 454.60 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propane-1,3-diol is sourced from PubChem (CID 67472670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).