[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone

C17H24N4OS — CID 56822581

IUPAC[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
SMILESCC(C)n1ccnc1CN1CCCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C17H24N4OS/c1-14(2)21-8-5-18-16(21)12-19-6-3-7-20(10-9-19)17(22)15-4-11-23-13-15/h4-5,8,11,13-14H,3,6-7,9-10,12H2,1-2H3
InChIKeyFOQVPBMYYYVYRC-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.87
Rot. Bonds4

About [4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone

[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone (PubChem CID 56822581) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is [4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
PubChem CID56822581
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
SMILESCC(C)n1ccnc1CN1CCCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C17H24N4OS/c1-14(2)21-8-5-18-16(21)12-19-6-3-7-20(10-9-19)17(22)15-4-11-23-13-15/h4-5,8,11,13-14H,3,6-7,9-10,12H2,1-2H3
InChIKeyFOQVPBMYYYVYRC-UHFFFAOYSA-N
XLogP2.87
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone (CID 56822581) is [4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone is CC(C)n1ccnc1CN1CCCN(C(=O)c2ccsc2)CC1.
What is the InChIKey of [4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The InChIKey is FOQVPBMYYYVYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-14(2)21-8-5-18-16(21)12-19-6-3-7-20(10-9-19)17(22)15-4-11-23-13-15/h4-5,8,11,13-14H,3,6-7,9-10,12H2,1-2H3.
What are the key properties of [4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone has a molecular weight of 332.47 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 56822581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).