1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone

C21H25N5O2S2 — CID 3706785

IUPAC1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone
SMILESCc1noc(C)c1CN1CCCN(C(=O)CSc2nccc(-c3cccs3)n2)CC1
InChIInChI=1S/C21H25N5O2S2/c1-15-17(16(2)28-24-15)13-25-8-4-9-26(11-10-25)20(27)14-30-21-22-7-6-18(23-21)19-5-3-12-29-19/h3,5-7,12H,4,8-11,13-14H2,1-2H3
InChIKeySBULYBHSQHIRTG-UHFFFAOYSA-N
MW443.60 g/mol
LogP3.64
Rot. Bonds6

About 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone

1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone (PubChem CID 3706785) has the molecular formula C21H25N5O2S2 and a molecular weight of 443.60 g/mol. Its IUPAC name is 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone
PubChem CID3706785
Molecular FormulaC21H25N5O2S2
Molecular Weight443.60 g/mol
Exact Mass443.14
IUPAC Name1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone
SMILESCc1noc(C)c1CN1CCCN(C(=O)CSc2nccc(-c3cccs3)n2)CC1
InChIInChI=1S/C21H25N5O2S2/c1-15-17(16(2)28-24-15)13-25-8-4-9-26(11-10-25)20(27)14-30-21-22-7-6-18(23-21)19-5-3-12-29-19/h3,5-7,12H,4,8-11,13-14H2,1-2H3
InChIKeySBULYBHSQHIRTG-UHFFFAOYSA-N
XLogP3.64
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone (CID 3706785) is 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone is Cc1noc(C)c1CN1CCCN(C(=O)CSc2nccc(-c3cccs3)n2)CC1.
What is the InChIKey of 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is SBULYBHSQHIRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S2/c1-15-17(16(2)28-24-15)13-25-8-4-9-26(11-10-25)20(27)14-30-21-22-7-6-18(23-21)19-5-3-12-29-19/h3,5-7,12H,4,8-11,13-14H2,1-2H3.
What are the key properties of 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone?
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 443.60 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 3706785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).