[3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]phenyl]-(1,4-diazepan-1-yl)methanone

C20H20BrN5OS2 — CID 142149170

IUPAC[3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]phenyl]-(1,4-diazepan-1-yl)methanone
SMILESO=C(c1cccc(Sc2cnc(Nc3cccc(Br)n3)s2)c1)N1CCCNCC1
InChIInChI=1S/C20H20BrN5OS2/c21-16-6-2-7-17(24-16)25-20-23-13-18(29-20)28-15-5-1-4-14(12-15)19(27)26-10-3-8-22-9-11-26/h1-2,4-7,12-13,22H,3,8-11H2,(H,23,24,25)
InChIKeyBRNZQMPVQZUAPE-UHFFFAOYSA-N
MW490.45 g/mol
LogP4.63
Rot. Bonds5

About [3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]phenyl]-(1,4-diazepan-1-yl)methanone

[3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]phenyl]-(1,4-diazepan-1-yl)methanone (PubChem CID 142149170) has the molecular formula C20H20BrN5OS2 and a molecular weight of 490.45 g/mol. Its IUPAC name is [3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]phenyl]-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]phenyl]-(1,4-diazepan-1-yl)methanone
PubChem CID142149170
Molecular FormulaC20H20BrN5OS2
Molecular Weight490.45 g/mol
Exact Mass489.03
IUPAC Name[3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]phenyl]-(1,4-diazepan-1-yl)methanone
SMILESO=C(c1cccc(Sc2cnc(Nc3cccc(Br)n3)s2)c1)N1CCCNCC1
InChIInChI=1S/C20H20BrN5OS2/c21-16-6-2-7-17(24-16)25-20-23-13-18(29-20)28-15-5-1-4-14(12-15)19(27)26-10-3-8-22-9-11-26/h1-2,4-7,12-13,22H,3,8-11H2,(H,23,24,25)
InChIKeyBRNZQMPVQZUAPE-UHFFFAOYSA-N
XLogP4.63
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]phenyl]-(1,4-diazepan-1-yl)methanone 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

[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]-pyrrolidin-1-ylmethanone
CID 20635285
[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343
1,4-diazepan-1-yl(isoquinolin-6-yl)methanone
CID 110485142
1,4-diazepan-1-yl-(3-methylbenzimidazol-5-yl)methanone
CID 110469134
1,4-diazepan-1-yl-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 119417788
1,4-diazepan-1-yl-[3-(2-methoxyethoxy)phenyl]methanone
CID 119414051
(2-bromophenyl)-(1,4-diazepan-1-yl)methanone
CID 16771837
[6-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride
CID 119417259
1,4-diazepan-1-yl-[3-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride
CID 119418188
4-(1,4-diazepane-1-carbonyl)pyridine-2-carbonitrile
CID 83894257
6-(1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid
CID 61402777
1,4-diazepan-1-yl-(1-phenylpyrazol-4-yl)methanone
CID 28742263

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]phenyl]-(1,4-diazepan-1-yl)methanone?
The IUPAC name of [3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]phenyl]-(1,4-diazepan-1-yl)methanone (CID 142149170) is [3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]phenyl]-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]phenyl]-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for [3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]phenyl]-(1,4-diazepan-1-yl)methanone is O=C(c1cccc(Sc2cnc(Nc3cccc(Br)n3)s2)c1)N1CCCNCC1.
What is the InChIKey of [3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]phenyl]-(1,4-diazepan-1-yl)methanone?
The InChIKey is BRNZQMPVQZUAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5OS2/c21-16-6-2-7-17(24-16)25-20-23-13-18(29-20)28-15-5-1-4-14(12-15)19(27)26-10-3-8-22-9-11-26/h1-2,4-7,12-13,22H,3,8-11H2,(H,23,24,25).
What are the key properties of [3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]phenyl]-(1,4-diazepan-1-yl)methanone?
[3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]phenyl]-(1,4-diazepan-1-yl)methanone has a molecular weight of 490.45 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]phenyl]-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 142149170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).