4-(pyridin-4-ylmethyl)-8-thiophen-3-yl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine

C18H18N4S — CID 134807723

IUPAC4-(pyridin-4-ylmethyl)-8-thiophen-3-yl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine
SMILESc1cc(CN2CCNc3cc(-c4ccsc4)ncc3C2)ccn1
InChIInChI=1S/C18H18N4S/c1-4-19-5-2-14(1)11-22-7-6-20-18-9-17(15-3-8-23-13-15)21-10-16(18)12-22/h1-5,8-10,13,20H,6-7,11-12H2
InChIKeyIVAMRWAQHFBXAA-UHFFFAOYSA-N
MW322.44 g/mol
LogP3.63
Rot. Bonds3

About 4-(pyridin-4-ylmethyl)-8-thiophen-3-yl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine

4-(pyridin-4-ylmethyl)-8-thiophen-3-yl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine (PubChem CID 134807723) has the molecular formula C18H18N4S and a molecular weight of 322.44 g/mol. Its IUPAC name is 4-(pyridin-4-ylmethyl)-8-thiophen-3-yl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine.

Molecular Properties

Compound Name4-(pyridin-4-ylmethyl)-8-thiophen-3-yl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine
PubChem CID134807723
Molecular FormulaC18H18N4S
Molecular Weight322.44 g/mol
Exact Mass322.13
IUPAC Name4-(pyridin-4-ylmethyl)-8-thiophen-3-yl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine
SMILESc1cc(CN2CCNc3cc(-c4ccsc4)ncc3C2)ccn1
InChIInChI=1S/C18H18N4S/c1-4-19-5-2-14(1)11-22-7-6-20-18-9-17(15-3-8-23-13-15)21-10-16(18)12-22/h1-5,8-10,13,20H,6-7,11-12H2
InChIKeyIVAMRWAQHFBXAA-UHFFFAOYSA-N
XLogP3.63
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-4-ylmethyl)-8-thiophen-3-yl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine?
The IUPAC name of 4-(pyridin-4-ylmethyl)-8-thiophen-3-yl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine (CID 134807723) is 4-(pyridin-4-ylmethyl)-8-thiophen-3-yl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine.
What is the SMILES notation for 4-(pyridin-4-ylmethyl)-8-thiophen-3-yl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine?
The canonical SMILES for 4-(pyridin-4-ylmethyl)-8-thiophen-3-yl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine is c1cc(CN2CCNc3cc(-c4ccsc4)ncc3C2)ccn1.
What is the InChIKey of 4-(pyridin-4-ylmethyl)-8-thiophen-3-yl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine?
The InChIKey is IVAMRWAQHFBXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4S/c1-4-19-5-2-14(1)11-22-7-6-20-18-9-17(15-3-8-23-13-15)21-10-16(18)12-22/h1-5,8-10,13,20H,6-7,11-12H2.
What are the key properties of 4-(pyridin-4-ylmethyl)-8-thiophen-3-yl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine?
4-(pyridin-4-ylmethyl)-8-thiophen-3-yl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine has a molecular weight of 322.44 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-4-ylmethyl)-8-thiophen-3-yl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine is sourced from PubChem (CID 134807723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).