3-[4-oxo-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butyl]quinazolin-4-one

C22H26N4O2S — CID 35383754

IUPAC3-[4-oxo-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butyl]quinazolin-4-one
SMILESO=C(CCCn1cnc2ccccc2c1=O)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C22H26N4O2S/c27-21(25-12-5-10-24(13-14-25)16-18-6-4-15-29-18)9-3-11-26-17-23-20-8-2-1-7-19(20)22(26)28/h1-2,4,6-8,15,17H,3,5,9-14,16H2
InChIKeyLFJJBFSYRUZPBR-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.97
Rot. Bonds6

About 3-[4-oxo-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butyl]quinazolin-4-one

3-[4-oxo-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butyl]quinazolin-4-one (PubChem CID 35383754) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 3-[4-oxo-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[4-oxo-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butyl]quinazolin-4-one
PubChem CID35383754
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name3-[4-oxo-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butyl]quinazolin-4-one
SMILESO=C(CCCn1cnc2ccccc2c1=O)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C22H26N4O2S/c27-21(25-12-5-10-24(13-14-25)16-18-6-4-15-29-18)9-3-11-26-17-23-20-8-2-1-7-19(20)22(26)28/h1-2,4,6-8,15,17H,3,5,9-14,16H2
InChIKeyLFJJBFSYRUZPBR-UHFFFAOYSA-N
XLogP2.97
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butyl]quinazolin-4-one?
The IUPAC name of 3-[4-oxo-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butyl]quinazolin-4-one (CID 35383754) is 3-[4-oxo-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butyl]quinazolin-4-one.
What is the SMILES notation for 3-[4-oxo-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butyl]quinazolin-4-one?
The canonical SMILES for 3-[4-oxo-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butyl]quinazolin-4-one is O=C(CCCn1cnc2ccccc2c1=O)N1CCCN(Cc2cccs2)CC1.
What is the InChIKey of 3-[4-oxo-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butyl]quinazolin-4-one?
The InChIKey is LFJJBFSYRUZPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c27-21(25-12-5-10-24(13-14-25)16-18-6-4-15-29-18)9-3-11-26-17-23-20-8-2-1-7-19(20)22(26)28/h1-2,4,6-8,15,17H,3,5,9-14,16H2.
What are the key properties of 3-[4-oxo-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butyl]quinazolin-4-one?
3-[4-oxo-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butyl]quinazolin-4-one has a molecular weight of 410.54 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butyl]quinazolin-4-one is sourced from PubChem (CID 35383754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).