7-[[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C21H26N4O4S2 — CID 42918155

IUPAC7-[[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCc1cc(=O)n2c(C)csc2n1
InChIInChI=1S/C21H26N4O4S2/c1-15-14-30-21-23-16(11-20(26)25(15)21)13-22-18-12-17(7-8-19(18)29-2)31(27,28)24-9-5-3-4-6-10-24/h7-8,11-12,14,22H,3-6,9-10,13H2,1-2H3
InChIKeyCZDRTDFZZPALBG-UHFFFAOYSA-N
MW462.60 g/mol
LogP3.25
Rot. Bonds6

About 7-[[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 42918155) has the molecular formula C21H26N4O4S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 7-[[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID42918155
Molecular FormulaC21H26N4O4S2
Molecular Weight462.60 g/mol
Exact Mass462.14
IUPAC Name7-[[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCc1cc(=O)n2c(C)csc2n1
InChIInChI=1S/C21H26N4O4S2/c1-15-14-30-21-23-16(11-20(26)25(15)21)13-22-18-12-17(7-8-19(18)29-2)31(27,28)24-9-5-3-4-6-10-24/h7-8,11-12,14,22H,3-6,9-10,13H2,1-2H3
InChIKeyCZDRTDFZZPALBG-UHFFFAOYSA-N
XLogP3.25
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-piperidin-1-ylacetamide
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Frequently Asked Questions

What is the IUPAC name of 7-[[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 42918155) is 7-[[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCc1cc(=O)n2c(C)csc2n1.
What is the InChIKey of 7-[[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is CZDRTDFZZPALBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S2/c1-15-14-30-21-23-16(11-20(26)25(15)21)13-22-18-12-17(7-8-19(18)29-2)31(27,28)24-9-5-3-4-6-10-24/h7-8,11-12,14,22H,3-6,9-10,13H2,1-2H3.
What are the key properties of 7-[[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 462.60 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 42918155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).