4-fluoro-N-[2-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide

C20H22FN5OS — CID 42398890

IUPAC4-fluoro-N-[2-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
SMILESO=C(NCCc1nnc2n1CCN(Cc1ccsc1)CC2)c1ccc(F)cc1
InChIInChI=1S/C20H22FN5OS/c21-17-3-1-16(2-4-17)20(27)22-8-5-18-23-24-19-6-9-25(10-11-26(18)19)13-15-7-12-28-14-15/h1-4,7,12,14H,5-6,8-11,13H2,(H,22,27)
InChIKeyCZVFQRRIHSLUSY-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.51
Rot. Bonds6

About 4-fluoro-N-[2-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide

4-fluoro-N-[2-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide (PubChem CID 42398890) has the molecular formula C20H22FN5OS and a molecular weight of 399.50 g/mol. Its IUPAC name is 4-fluoro-N-[2-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
PubChem CID42398890
Molecular FormulaC20H22FN5OS
Molecular Weight399.50 g/mol
Exact Mass399.15
IUPAC Name4-fluoro-N-[2-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
SMILESO=C(NCCc1nnc2n1CCN(Cc1ccsc1)CC2)c1ccc(F)cc1
InChIInChI=1S/C20H22FN5OS/c21-17-3-1-16(2-4-17)20(27)22-8-5-18-23-24-19-6-9-25(10-11-26(18)19)13-15-7-12-28-14-15/h1-4,7,12,14H,5-6,8-11,13H2,(H,22,27)
InChIKeyCZVFQRRIHSLUSY-UHFFFAOYSA-N
XLogP2.51
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-N-[2-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide?
The IUPAC name of 4-fluoro-N-[2-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide (CID 42398890) is 4-fluoro-N-[2-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[2-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide is O=C(NCCc1nnc2n1CCN(Cc1ccsc1)CC2)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[2-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide?
The InChIKey is CZVFQRRIHSLUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5OS/c21-17-3-1-16(2-4-17)20(27)22-8-5-18-23-24-19-6-9-25(10-11-26(18)19)13-15-7-12-28-14-15/h1-4,7,12,14H,5-6,8-11,13H2,(H,22,27).
What are the key properties of 4-fluoro-N-[2-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide?
4-fluoro-N-[2-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide has a molecular weight of 399.50 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide is sourced from PubChem (CID 42398890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).