1-[2-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]ethyl]pyrrolidin-2-one

C21H27N3O3S2 — CID 52587338

IUPAC1-[2-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1
InChIInChI=1S/C21H27N3O3S2/c25-21-6-5-12-23(21)15-11-20-22-19(16-28-20)17-7-9-18(10-8-17)29(26,27)24-13-3-1-2-4-14-24/h7-10,16H,1-6,11-15H2
InChIKeyBHLPHOZYKADUQV-UHFFFAOYSA-N
MW433.60 g/mol
LogP3.54
Rot. Bonds6

About 1-[2-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]ethyl]pyrrolidin-2-one

1-[2-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]ethyl]pyrrolidin-2-one (PubChem CID 52587338) has the molecular formula C21H27N3O3S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 1-[2-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]ethyl]pyrrolidin-2-one
PubChem CID52587338
Molecular FormulaC21H27N3O3S2
Molecular Weight433.60 g/mol
Exact Mass433.15
IUPAC Name1-[2-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1
InChIInChI=1S/C21H27N3O3S2/c25-21-6-5-12-23(21)15-11-20-22-19(16-28-20)17-7-9-18(10-8-17)29(26,27)24-13-3-1-2-4-14-24/h7-10,16H,1-6,11-15H2
InChIKeyBHLPHOZYKADUQV-UHFFFAOYSA-N
XLogP3.54
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-2,5-dione
CID 55921685
4-methyl-2-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazole
CID 9422820
1-[4-[[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone
CID 60603912
2-methyl-4-[[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazole
CID 55630104
3-ethyl-1-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]pentan-2-one
CID 157094162
1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]azepan-2-one
CID 43138414
1-(4-methylphenyl)-3-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]propan-2-one
CID 157283485
4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole
CID 5121122
2-(4-chlorophenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
CID 1033169
1-(2-methylphenoxy)-3-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]propan-2-one
CID 159448954
N-propyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine
CID 8962774
2-(3-methylthiophen-2-yl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazole
CID 35618551

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]ethyl]pyrrolidin-2-one (CID 52587338) is 1-[2-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]ethyl]pyrrolidin-2-one is O=C1CCCN1CCc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1.
What is the InChIKey of 1-[2-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]ethyl]pyrrolidin-2-one?
The InChIKey is BHLPHOZYKADUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S2/c25-21-6-5-12-23(21)15-11-20-22-19(16-28-20)17-7-9-18(10-8-17)29(26,27)24-13-3-1-2-4-14-24/h7-10,16H,1-6,11-15H2.
What are the key properties of 1-[2-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]ethyl]pyrrolidin-2-one?
1-[2-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]ethyl]pyrrolidin-2-one has a molecular weight of 433.60 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 52587338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).