[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone

C17H21N3O2S — CID 97381680

IUPAC[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCn2cnc(COCC3CC3)c2C1
InChIInChI=1S/C17H21N3O2S/c21-17(16-3-1-8-23-16)19-6-2-7-20-12-18-14(15(20)9-19)11-22-10-13-4-5-13/h1,3,8,12-13H,2,4-7,9-11H2
InChIKeySTDVUVJEOQWUFP-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.92
Rot. Bonds5

About [1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone

[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone (PubChem CID 97381680) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is [1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone
PubChem CID97381680
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCn2cnc(COCC3CC3)c2C1
InChIInChI=1S/C17H21N3O2S/c21-17(16-3-1-8-23-16)19-6-2-7-20-12-18-14(15(20)9-19)11-22-10-13-4-5-13/h1,3,8,12-13H,2,4-7,9-11H2
InChIKeySTDVUVJEOQWUFP-UHFFFAOYSA-N
XLogP2.92
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone?
The IUPAC name of [1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone (CID 97381680) is [1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCCn2cnc(COCC3CC3)c2C1.
What is the InChIKey of [1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone?
The InChIKey is STDVUVJEOQWUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c21-17(16-3-1-8-23-16)19-6-2-7-20-12-18-14(15(20)9-19)11-22-10-13-4-5-13/h1,3,8,12-13H,2,4-7,9-11H2.
What are the key properties of [1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone?
[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone has a molecular weight of 331.44 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 97381680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).