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

C25H31N5O3S — CID 67472690

IUPAC1-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-(2-hydroxyethylamino)ethanone
SMILESCC(C)Oc1ccc(-c2nnc(-c3ccc4c(c3)CCN(C(=O)CNCCO)CC4)s2)cc1N
InChIInChI=1S/C25H31N5O3S/c1-16(2)33-22-6-5-20(14-21(22)26)25-29-28-24(34-25)19-4-3-17-7-10-30(11-8-18(17)13-19)23(32)15-27-9-12-31/h3-6,13-14,16,27,31H,7-12,15,26H2,1-2H3
InChIKeySIYLDNJJWADFNK-UHFFFAOYSA-N
MW481.62 g/mol
LogP2.75
Rot. Bonds8

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

1-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-(2-hydroxyethylamino)ethanone (PubChem CID 67472690) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 1-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-(2-hydroxyethylamino)ethanone.

Molecular Properties

Compound Name1-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-(2-hydroxyethylamino)ethanone
PubChem CID67472690
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name1-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-(2-hydroxyethylamino)ethanone
SMILESCC(C)Oc1ccc(-c2nnc(-c3ccc4c(c3)CCN(C(=O)CNCCO)CC4)s2)cc1N
InChIInChI=1S/C25H31N5O3S/c1-16(2)33-22-6-5-20(14-21(22)26)25-29-28-24(34-25)19-4-3-17-7-10-30(11-8-18(17)13-19)23(32)15-27-9-12-31/h3-6,13-14,16,27,31H,7-12,15,26H2,1-2H3
InChIKeySIYLDNJJWADFNK-UHFFFAOYSA-N
XLogP2.75
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-(2-hydroxyethylamino)ethanone?
The IUPAC name of 1-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-(2-hydroxyethylamino)ethanone (CID 67472690) is 1-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-(2-hydroxyethylamino)ethanone.
What is the SMILES notation for 1-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-(2-hydroxyethylamino)ethanone?
The canonical SMILES for 1-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-(2-hydroxyethylamino)ethanone is CC(C)Oc1ccc(-c2nnc(-c3ccc4c(c3)CCN(C(=O)CNCCO)CC4)s2)cc1N.
What is the InChIKey of 1-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-(2-hydroxyethylamino)ethanone?
The InChIKey is SIYLDNJJWADFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-16(2)33-22-6-5-20(14-21(22)26)25-29-28-24(34-25)19-4-3-17-7-10-30(11-8-18(17)13-19)23(32)15-27-9-12-31/h3-6,13-14,16,27,31H,7-12,15,26H2,1-2H3.
What are the key properties of 1-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-(2-hydroxyethylamino)ethanone?
1-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-(2-hydroxyethylamino)ethanone has a molecular weight of 481.62 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-(2-hydroxyethylamino)ethanone is sourced from PubChem (CID 67472690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).