(4-ethylthiadiazol-5-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone

C14H16N4OS — CID 115311120

IUPAC(4-ethylthiadiazol-5-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
SMILESCCc1nnsc1C(=O)N1CCCNc2ccccc21
InChIInChI=1S/C14H16N4OS/c1-2-10-13(20-17-16-10)14(19)18-9-5-8-15-11-6-3-4-7-12(11)18/h3-4,6-7,15H,2,5,8-9H2,1H3
InChIKeyUXPDCONYMNYWOW-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.56
Rot. Bonds2

About (4-ethylthiadiazol-5-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone

(4-ethylthiadiazol-5-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (PubChem CID 115311120) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is (4-ethylthiadiazol-5-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.

Molecular Properties

Compound Name(4-ethylthiadiazol-5-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
PubChem CID115311120
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name(4-ethylthiadiazol-5-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
SMILESCCc1nnsc1C(=O)N1CCCNc2ccccc21
InChIInChI=1S/C14H16N4OS/c1-2-10-13(20-17-16-10)14(19)18-9-5-8-15-11-6-3-4-7-12(11)18/h3-4,6-7,15H,2,5,8-9H2,1H3
InChIKeyUXPDCONYMNYWOW-UHFFFAOYSA-N
XLogP2.56
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-ethylthiadiazol-5-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The IUPAC name of (4-ethylthiadiazol-5-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (CID 115311120) is (4-ethylthiadiazol-5-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.
What is the SMILES notation for (4-ethylthiadiazol-5-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The canonical SMILES for (4-ethylthiadiazol-5-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is CCc1nnsc1C(=O)N1CCCNc2ccccc21.
What is the InChIKey of (4-ethylthiadiazol-5-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The InChIKey is UXPDCONYMNYWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-2-10-13(20-17-16-10)14(19)18-9-5-8-15-11-6-3-4-7-12(11)18/h3-4,6-7,15H,2,5,8-9H2,1H3.
What are the key properties of (4-ethylthiadiazol-5-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
(4-ethylthiadiazol-5-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone has a molecular weight of 288.38 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylthiadiazol-5-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is sourced from PubChem (CID 115311120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).