4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide

C21H28N6O3S — CID 53084541

IUPAC4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide
SMILESO=C(CCC(=O)N1CCN(c2nc3cccnc3s2)CC1)NCCCN1CCCC1=O
InChIInChI=1S/C21H28N6O3S/c28-17(22-9-3-11-25-10-2-5-18(25)29)6-7-19(30)26-12-14-27(15-13-26)21-24-16-4-1-8-23-20(16)31-21/h1,4,8H,2-3,5-7,9-15H2,(H,22,28)
InChIKeyANXYGQDMXQQZSS-UHFFFAOYSA-N
MW444.56 g/mol
LogP1.25
Rot. Bonds8

About 4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide

4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide (PubChem CID 53084541) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide.

Molecular Properties

Compound Name4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide
PubChem CID53084541
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC Name4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide
SMILESO=C(CCC(=O)N1CCN(c2nc3cccnc3s2)CC1)NCCCN1CCCC1=O
InChIInChI=1S/C21H28N6O3S/c28-17(22-9-3-11-25-10-2-5-18(25)29)6-7-19(30)26-12-14-27(15-13-26)21-24-16-4-1-8-23-20(16)31-21/h1,4,8H,2-3,5-7,9-15H2,(H,22,28)
InChIKeyANXYGQDMXQQZSS-UHFFFAOYSA-N
XLogP1.25
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dimethylphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide
CID 53084515
N-(4-methoxyphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide
CID 53111680
N-[(3-chlorophenyl)methyl]-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide
CID 53084504
N-(3-bromophenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide
CID 53111755
1-(4-cyclohexylpiperazin-1-yl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butane-1,4-dione
CID 53084531
N-(2,3-dimethylphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide
CID 53084514
1-(4-chlorophenyl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butane-1,4-dione
CID 56579280
4-oxo-N-(4-phenylbutan-2-yl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide
CID 53084555
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 53111734
N-(1-benzylpiperidin-4-yl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide
CID 53084551
1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 53111739
ethyl 3-[[4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanoyl]amino]benzoate
CID 53111698

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide?
The IUPAC name of 4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide (CID 53084541) is 4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide.
What is the SMILES notation for 4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide?
The canonical SMILES for 4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide is O=C(CCC(=O)N1CCN(c2nc3cccnc3s2)CC1)NCCCN1CCCC1=O.
What is the InChIKey of 4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide?
The InChIKey is ANXYGQDMXQQZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S/c28-17(22-9-3-11-25-10-2-5-18(25)29)6-7-19(30)26-12-14-27(15-13-26)21-24-16-4-1-8-23-20(16)31-21/h1,4,8H,2-3,5-7,9-15H2,(H,22,28).
What are the key properties of 4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide?
4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide has a molecular weight of 444.56 g/mol, XLogP of 1.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide is sourced from PubChem (CID 53084541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).