5-bromo-6-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one

C17H21BrN4O2S — CID 75478454

IUPAC5-bromo-6-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
SMILESCc1nc(CN2CCCN(C(=O)c3cc(Br)c(C)[nH]c3=O)CC2)cs1
InChIInChI=1S/C17H21BrN4O2S/c1-11-15(18)8-14(16(23)19-11)17(24)22-5-3-4-21(6-7-22)9-13-10-25-12(2)20-13/h8,10H,3-7,9H2,1-2H3,(H,19,23)
InChIKeyFZPXCCCYAJVXTO-UHFFFAOYSA-N
MW425.35 g/mol
LogP2.56
Rot. Bonds3

About 5-bromo-6-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one

5-bromo-6-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one (PubChem CID 75478454) has the molecular formula C17H21BrN4O2S and a molecular weight of 425.35 g/mol. Its IUPAC name is 5-bromo-6-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-bromo-6-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
PubChem CID75478454
Molecular FormulaC17H21BrN4O2S
Molecular Weight425.35 g/mol
Exact Mass424.06
IUPAC Name5-bromo-6-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
SMILESCc1nc(CN2CCCN(C(=O)c3cc(Br)c(C)[nH]c3=O)CC2)cs1
InChIInChI=1S/C17H21BrN4O2S/c1-11-15(18)8-14(16(23)19-11)17(24)22-5-3-4-21(6-7-22)9-13-10-25-12(2)20-13/h8,10H,3-7,9H2,1-2H3,(H,19,23)
InChIKeyFZPXCCCYAJVXTO-UHFFFAOYSA-N
XLogP2.56
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 23881320
(1,5-dimethylpyrazol-3-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 86893709
[4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 47053063
(3,4-dimethylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 51308012
(2,3-dimethyl-1H-indol-7-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 38472860
N-[4-hydroxy-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]propanamide
CID 86905409
2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 55119291
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 46969503
(3-ethoxythiophen-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 23993613
(3-methylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 38470610
2,3-dihydro-1H-inden-5-yl-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 38470789
(1-benzoylpiperidin-4-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 23823635

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 5-bromo-6-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one (CID 75478454) is 5-bromo-6-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-bromo-6-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 5-bromo-6-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one is Cc1nc(CN2CCCN(C(=O)c3cc(Br)c(C)[nH]c3=O)CC2)cs1.
What is the InChIKey of 5-bromo-6-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one?
The InChIKey is FZPXCCCYAJVXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O2S/c1-11-15(18)8-14(16(23)19-11)17(24)22-5-3-4-21(6-7-22)9-13-10-25-12(2)20-13/h8,10H,3-7,9H2,1-2H3,(H,19,23).
What are the key properties of 5-bromo-6-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one?
5-bromo-6-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one has a molecular weight of 425.35 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 75478454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).