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

C21H22BrN5O2S — CID 53111755

IUPACN-(3-bromophenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide
SMILESO=C(CCC(=O)N1CCCN(c2nc3cccnc3s2)CC1)Nc1cccc(Br)c1
InChIInChI=1S/C21H22BrN5O2S/c22-15-4-1-5-16(14-15)24-18(28)7-8-19(29)26-10-3-11-27(13-12-26)21-25-17-6-2-9-23-20(17)30-21/h1-2,4-6,9,14H,3,7-8,10-13H2,(H,24,28)
InChIKeyLFTGIUYWBNBLSR-UHFFFAOYSA-N
MW488.41 g/mol
LogP3.91
Rot. Bonds5

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

N-(3-bromophenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide (PubChem CID 53111755) has the molecular formula C21H22BrN5O2S and a molecular weight of 488.41 g/mol. Its IUPAC name is N-(3-bromophenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide
PubChem CID53111755
Molecular FormulaC21H22BrN5O2S
Molecular Weight488.41 g/mol
Exact Mass487.07
IUPAC NameN-(3-bromophenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide
SMILESO=C(CCC(=O)N1CCCN(c2nc3cccnc3s2)CC1)Nc1cccc(Br)c1
InChIInChI=1S/C21H22BrN5O2S/c22-15-4-1-5-16(14-15)24-18(28)7-8-19(29)26-10-3-11-27(13-12-26)21-25-17-6-2-9-23-20(17)30-21/h1-2,4-6,9,14H,3,7-8,10-13H2,(H,24,28)
InChIKeyLFTGIUYWBNBLSR-UHFFFAOYSA-N
XLogP3.91
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(4-methoxyphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide
CID 53111680
N-(2,6-dimethylphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide
CID 53084515
N-(2,5-dimethoxyphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide
CID 53111718
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
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-[(3-chlorophenyl)methyl]-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide
CID 53084504
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
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
1-(4-chlorophenyl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butane-1,4-dione
CID 56579280

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide?
The IUPAC name of N-(3-bromophenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide (CID 53111755) is N-(3-bromophenyl)-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-(3-bromophenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide?
The canonical SMILES for N-(3-bromophenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide is O=C(CCC(=O)N1CCCN(c2nc3cccnc3s2)CC1)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide?
The InChIKey is LFTGIUYWBNBLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O2S/c22-15-4-1-5-16(14-15)24-18(28)7-8-19(29)26-10-3-11-27(13-12-26)21-25-17-6-2-9-23-20(17)30-21/h1-2,4-6,9,14H,3,7-8,10-13H2,(H,24,28).
What are the key properties of N-(3-bromophenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide?
N-(3-bromophenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide has a molecular weight of 488.41 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide is sourced from PubChem (CID 53111755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).