3-(piperidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine

C18H26N4S — CID 97467024

IUPAC3-(piperidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
SMILESc1cc(CN2CCc3ncc(CN4CCCCC4)n3CC2)cs1
InChIInChI=1S/C18H26N4S/c1-2-6-20(7-3-1)14-17-12-19-18-4-8-21(9-10-22(17)18)13-16-5-11-23-15-16/h5,11-12,15H,1-4,6-10,13-14H2
InChIKeyLXTYZQNTXMTHNB-UHFFFAOYSA-N
MW330.50 g/mol
LogP2.99
Rot. Bonds4

About 3-(piperidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine

3-(piperidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine (PubChem CID 97467024) has the molecular formula C18H26N4S and a molecular weight of 330.50 g/mol. Its IUPAC name is 3-(piperidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine.

Molecular Properties

Compound Name3-(piperidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
PubChem CID97467024
Molecular FormulaC18H26N4S
Molecular Weight330.50 g/mol
Exact Mass330.19
IUPAC Name3-(piperidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
SMILESc1cc(CN2CCc3ncc(CN4CCCCC4)n3CC2)cs1
InChIInChI=1S/C18H26N4S/c1-2-6-20(7-3-1)14-17-12-19-18-4-8-21(9-10-22(17)18)13-16-5-11-23-15-16/h5,11-12,15H,1-4,6-10,13-14H2
InChIKeyLXTYZQNTXMTHNB-UHFFFAOYSA-N
XLogP2.99
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(piperidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The IUPAC name of 3-(piperidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine (CID 97467024) is 3-(piperidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine.
What is the SMILES notation for 3-(piperidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The canonical SMILES for 3-(piperidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine is c1cc(CN2CCc3ncc(CN4CCCCC4)n3CC2)cs1.
What is the InChIKey of 3-(piperidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The InChIKey is LXTYZQNTXMTHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S/c1-2-6-20(7-3-1)14-17-12-19-18-4-8-21(9-10-22(17)18)13-16-5-11-23-15-16/h5,11-12,15H,1-4,6-10,13-14H2.
What are the key properties of 3-(piperidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
3-(piperidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine has a molecular weight of 330.50 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperidin-1-ylmethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine is sourced from PubChem (CID 97467024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).