N-(4-methoxyphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide

C22H25N5O3S — CID 53111680

IUPACN-(4-methoxyphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide
SMILESCOc1ccc(NC(=O)CCC(=O)N2CCCN(c3nc4cccnc4s3)CC2)cc1
InChIInChI=1S/C22H25N5O3S/c1-30-17-7-5-16(6-8-17)24-19(28)9-10-20(29)26-12-3-13-27(15-14-26)22-25-18-4-2-11-23-21(18)31-22/h2,4-8,11H,3,9-10,12-15H2,1H3,(H,24,28)
InChIKeyGBDOWJHJFRJRDQ-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.16
Rot. Bonds6

About N-(4-methoxyphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide

N-(4-methoxyphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide (PubChem CID 53111680) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide
PubChem CID53111680
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN-(4-methoxyphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide
SMILESCOc1ccc(NC(=O)CCC(=O)N2CCCN(c3nc4cccnc4s3)CC2)cc1
InChIInChI=1S/C22H25N5O3S/c1-30-17-7-5-16(6-8-17)24-19(28)9-10-20(29)26-12-3-13-27(15-14-26)22-25-18-4-2-11-23-21(18)31-22/h2,4-8,11H,3,9-10,12-15H2,1H3,(H,24,28)
InChIKeyGBDOWJHJFRJRDQ-UHFFFAOYSA-N
XLogP3.16
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4-methoxyphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,5-dimethoxyphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide
CID 53111718
N-(3-bromophenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide
CID 53111755
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
N-(2,6-dimethylphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide
CID 53084515
N-(2,3-dimethylphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide
CID 53084514
N-(furan-2-ylmethyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide
CID 53111702
ethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]phenyl]acetate
CID 53206037
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
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
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
(2R)-N-(4-methoxyphenyl)-2-phenyl-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]acetamide
CID 95287350
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

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide?
The IUPAC name of N-(4-methoxyphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide (CID 53111680) is N-(4-methoxyphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide.
What is the SMILES notation for N-(4-methoxyphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide?
The canonical SMILES for N-(4-methoxyphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide is COc1ccc(NC(=O)CCC(=O)N2CCCN(c3nc4cccnc4s3)CC2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide?
The InChIKey is GBDOWJHJFRJRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-30-17-7-5-16(6-8-17)24-19(28)9-10-20(29)26-12-3-13-27(15-14-26)22-25-18-4-2-11-23-21(18)31-22/h2,4-8,11H,3,9-10,12-15H2,1H3,(H,24,28).
What are the key properties of N-(4-methoxyphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide?
N-(4-methoxyphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide has a molecular weight of 439.54 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide is sourced from PubChem (CID 53111680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).