(4-propan-2-ylpyrimidin-5-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone

C18H24N4OS — CID 56814077

IUPAC(4-propan-2-ylpyrimidin-5-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCC(C)c1ncncc1C(=O)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C18H24N4OS/c1-14(2)17-16(11-19-13-20-17)18(23)22-7-4-6-21(8-9-22)12-15-5-3-10-24-15/h3,5,10-11,13-14H,4,6-9,12H2,1-2H3
InChIKeyVEYQYJMWXGVNEY-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.01
Rot. Bonds4

About (4-propan-2-ylpyrimidin-5-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone

(4-propan-2-ylpyrimidin-5-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 56814077) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is (4-propan-2-ylpyrimidin-5-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-propan-2-ylpyrimidin-5-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID56814077
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name(4-propan-2-ylpyrimidin-5-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCC(C)c1ncncc1C(=O)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C18H24N4OS/c1-14(2)17-16(11-19-13-20-17)18(23)22-7-4-6-21(8-9-22)12-15-5-3-10-24-15/h3,5,10-11,13-14H,4,6-9,12H2,1-2H3
InChIKeyVEYQYJMWXGVNEY-UHFFFAOYSA-N
XLogP3.01
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-propan-2-ylpyrimidin-5-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylpyrimidin-5-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-propan-2-ylpyrimidin-5-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 56814077) is (4-propan-2-ylpyrimidin-5-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-propan-2-ylpyrimidin-5-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-propan-2-ylpyrimidin-5-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone is CC(C)c1ncncc1C(=O)N1CCCN(Cc2cccs2)CC1.
What is the InChIKey of (4-propan-2-ylpyrimidin-5-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is VEYQYJMWXGVNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-14(2)17-16(11-19-13-20-17)18(23)22-7-4-6-21(8-9-22)12-15-5-3-10-24-15/h3,5,10-11,13-14H,4,6-9,12H2,1-2H3.
What are the key properties of (4-propan-2-ylpyrimidin-5-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
(4-propan-2-ylpyrimidin-5-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 344.48 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylpyrimidin-5-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 56814077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).