1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol

C17H24N4O2S — CID 91765146

IUPAC1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
SMILESOCC(O)c1cc2n(n1)CCCN(Cc1nc3c(s1)CCCC3)C2
InChIInChI=1S/C17H24N4O2S/c22-11-15(23)14-8-12-9-20(6-3-7-21(12)19-14)10-17-18-13-4-1-2-5-16(13)24-17/h8,15,22-23H,1-7,9-11H2
InChIKeyXLCYHEUNYTXRHX-UHFFFAOYSA-N
MW348.47 g/mol
LogP1.65
Rot. Bonds4

About 1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol

1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol (PubChem CID 91765146) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
PubChem CID91765146
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
SMILESOCC(O)c1cc2n(n1)CCCN(Cc1nc3c(s1)CCCC3)C2
InChIInChI=1S/C17H24N4O2S/c22-11-15(23)14-8-12-9-20(6-3-7-21(12)19-14)10-17-18-13-4-1-2-5-16(13)24-17/h8,15,22-23H,1-7,9-11H2
InChIKeyXLCYHEUNYTXRHX-UHFFFAOYSA-N
XLogP1.65
TPSA74.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
The IUPAC name of 1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol (CID 91765146) is 1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
The canonical SMILES for 1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol is OCC(O)c1cc2n(n1)CCCN(Cc1nc3c(s1)CCCC3)C2.
What is the InChIKey of 1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
The InChIKey is XLCYHEUNYTXRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c22-11-15(23)14-8-12-9-20(6-3-7-21(12)19-14)10-17-18-13-4-1-2-5-16(13)24-17/h8,15,22-23H,1-7,9-11H2.
What are the key properties of 1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol has a molecular weight of 348.47 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol is sourced from PubChem (CID 91765146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).