[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone

C15H18N4O2S — CID 133282779

IUPAC[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccnc(N2CCCN(C(=O)c3cccs3)CC2)n1
InChIInChI=1S/C15H18N4O2S/c1-21-13-5-6-16-15(17-13)19-8-3-7-18(9-10-19)14(20)12-4-2-11-22-12/h2,4-6,11H,3,7-10H2,1H3
InChIKeyFTOUUBNIWHLYDR-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.90
Rot. Bonds3

About [4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone

[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone (PubChem CID 133282779) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is [4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
PubChem CID133282779
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccnc(N2CCCN(C(=O)c3cccs3)CC2)n1
InChIInChI=1S/C15H18N4O2S/c1-21-13-5-6-16-15(17-13)19-8-3-7-18(9-10-19)14(20)12-4-2-11-22-12/h2,4-6,11H,3,7-10H2,1H3
InChIKeyFTOUUBNIWHLYDR-UHFFFAOYSA-N
XLogP1.90
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone (CID 133282779) is [4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone is COc1ccnc(N2CCCN(C(=O)c3cccs3)CC2)n1.
What is the InChIKey of [4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The InChIKey is FTOUUBNIWHLYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-21-13-5-6-16-15(17-13)19-8-3-7-18(9-10-19)14(20)12-4-2-11-22-12/h2,4-6,11H,3,7-10H2,1H3.
What are the key properties of [4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone has a molecular weight of 318.40 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 133282779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).