[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-5-yl)methanone

C16H21N5OS — CID 155902157

IUPAC[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-5-yl)methanone
SMILESCNc1cnc(CC2CCCN(C(=O)c3cncs3)CC2)cn1
InChIInChI=1S/C16H21N5OS/c1-17-15-10-19-13(8-20-15)7-12-3-2-5-21(6-4-12)16(22)14-9-18-11-23-14/h8-12H,2-7H2,1H3,(H,17,20)
InChIKeyCVEQBCMINQILPX-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.46
Rot. Bonds4

About [4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-5-yl)methanone

[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-5-yl)methanone (PubChem CID 155902157) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is [4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-5-yl)methanone
PubChem CID155902157
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC Name[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-5-yl)methanone
SMILESCNc1cnc(CC2CCCN(C(=O)c3cncs3)CC2)cn1
InChIInChI=1S/C16H21N5OS/c1-17-15-10-19-13(8-20-15)7-12-3-2-5-21(6-4-12)16(22)14-9-18-11-23-14/h8-12H,2-7H2,1H3,(H,17,20)
InChIKeyCVEQBCMINQILPX-UHFFFAOYSA-N
XLogP2.46
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-5-yl)methanone?
The IUPAC name of [4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-5-yl)methanone (CID 155902157) is [4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-5-yl)methanone?
The canonical SMILES for [4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-5-yl)methanone is CNc1cnc(CC2CCCN(C(=O)c3cncs3)CC2)cn1.
What is the InChIKey of [4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-5-yl)methanone?
The InChIKey is CVEQBCMINQILPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-17-15-10-19-13(8-20-15)7-12-3-2-5-21(6-4-12)16(22)14-9-18-11-23-14/h8-12H,2-7H2,1H3,(H,17,20).
What are the key properties of [4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-5-yl)methanone?
[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-5-yl)methanone has a molecular weight of 331.44 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 155902157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).