N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide

C18H24N4OS — CID 97467204

IUPACN-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide
SMILESO=C(NCc1cnc2n1CCN(Cc1ccsc1)CC2)C1CCC1
InChIInChI=1S/C18H24N4OS/c23-18(15-2-1-3-15)20-11-16-10-19-17-4-6-21(7-8-22(16)17)12-14-5-9-24-13-14/h5,9-10,13,15H,1-4,6-8,11-12H2,(H,20,23)
InChIKeySHSXQQZOZICKBJ-UHFFFAOYSA-N
MW344.48 g/mol
LogP2.42
Rot. Bonds5

About N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide

N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide (PubChem CID 97467204) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide
PubChem CID97467204
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC NameN-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide
SMILESO=C(NCc1cnc2n1CCN(Cc1ccsc1)CC2)C1CCC1
InChIInChI=1S/C18H24N4OS/c23-18(15-2-1-3-15)20-11-16-10-19-17-4-6-21(7-8-22(16)17)12-14-5-9-24-13-14/h5,9-10,13,15H,1-4,6-8,11-12H2,(H,20,23)
InChIKeySHSXQQZOZICKBJ-UHFFFAOYSA-N
XLogP2.42
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide?
The IUPAC name of N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide (CID 97467204) is N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide?
The canonical SMILES for N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide is O=C(NCc1cnc2n1CCN(Cc1ccsc1)CC2)C1CCC1.
What is the InChIKey of N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide?
The InChIKey is SHSXQQZOZICKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c23-18(15-2-1-3-15)20-11-16-10-19-17-4-6-21(7-8-22(16)17)12-14-5-9-24-13-14/h5,9-10,13,15H,1-4,6-8,11-12H2,(H,20,23).
What are the key properties of N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide?
N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide has a molecular weight of 344.48 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide is sourced from PubChem (CID 97467204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).