1-[2-(5-fluoro-2-pyridinyl)-2-methylpropanoyl]-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane

C21H25FN4O4S — CID 129043011

IUPAC1-[2-(5-fluoro-2-pyridinyl)-2-methylpropanoyl]-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane
SMILESCC(C)(C(=O)N1CCCN(C(=O)c2ccc(NS(=O)O)cc2)CC1)c1ccc(F)cn1
InChIInChI=1S/C21H25FN4O4S/c1-21(2,18-9-6-16(22)14-23-18)20(28)26-11-3-10-25(12-13-26)19(27)15-4-7-17(8-5-15)24-31(29)30/h4-9,14,24H,3,10-13H2,1-2H3,(H,29,30)
InChIKeyQKXQGSLRHUIBCA-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.42
Rot. Bonds5

About 1-[2-(5-fluoro-2-pyridinyl)-2-methylpropanoyl]-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane

1-[2-(5-fluoro-2-pyridinyl)-2-methylpropanoyl]-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane (PubChem CID 129043011) has the molecular formula C21H25FN4O4S and a molecular weight of 448.52 g/mol. Its IUPAC name is 1-[2-(5-fluoro-2-pyridinyl)-2-methylpropanoyl]-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(5-fluoro-2-pyridinyl)-2-methylpropanoyl]-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane
PubChem CID129043011
Molecular FormulaC21H25FN4O4S
Molecular Weight448.52 g/mol
Exact Mass448.16
IUPAC Name1-[2-(5-fluoro-2-pyridinyl)-2-methylpropanoyl]-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane
SMILESCC(C)(C(=O)N1CCCN(C(=O)c2ccc(NS(=O)O)cc2)CC1)c1ccc(F)cn1
InChIInChI=1S/C21H25FN4O4S/c1-21(2,18-9-6-16(22)14-23-18)20(28)26-11-3-10-25(12-13-26)19(27)15-4-7-17(8-5-15)24-31(29)30/h4-9,14,24H,3,10-13H2,1-2H3,(H,29,30)
InChIKeyQKXQGSLRHUIBCA-UHFFFAOYSA-N
XLogP2.42
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(5-fluoro-2-pyridinyl)-2-methylpropanoyl]-4-[4-(sulfinatoamino)benzoyl]-1,4-diazepane
CID 129043010
1-(4-chlorobenzoyl)-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane
CID 129043187
2,2,2-trifluoro-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108543635
azetidin-1-yl-(6-tert-butyl-3-pyridinyl)methanone
CID 59743869
N-[6-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide
CID 42856893
tert-butyl 4-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate
CID 41470918
2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-phenylpropan-1-one;hydrochloride
CID 120588148
4-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide
CID 55644415
(4-fluorophenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808133
4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid
CID 67493364
4-(4-fluorobenzoyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide
CID 112829411
1-[4-(sulfinatoamino)benzoyl]-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1,4-diazepane
CID 129042748

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-fluoro-2-pyridinyl)-2-methylpropanoyl]-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane?
The IUPAC name of 1-[2-(5-fluoro-2-pyridinyl)-2-methylpropanoyl]-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane (CID 129043011) is 1-[2-(5-fluoro-2-pyridinyl)-2-methylpropanoyl]-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane.
What is the SMILES notation for 1-[2-(5-fluoro-2-pyridinyl)-2-methylpropanoyl]-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane?
The canonical SMILES for 1-[2-(5-fluoro-2-pyridinyl)-2-methylpropanoyl]-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane is CC(C)(C(=O)N1CCCN(C(=O)c2ccc(NS(=O)O)cc2)CC1)c1ccc(F)cn1.
What is the InChIKey of 1-[2-(5-fluoro-2-pyridinyl)-2-methylpropanoyl]-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane?
The InChIKey is QKXQGSLRHUIBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O4S/c1-21(2,18-9-6-16(22)14-23-18)20(28)26-11-3-10-25(12-13-26)19(27)15-4-7-17(8-5-15)24-31(29)30/h4-9,14,24H,3,10-13H2,1-2H3,(H,29,30).
What are the key properties of 1-[2-(5-fluoro-2-pyridinyl)-2-methylpropanoyl]-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane?
1-[2-(5-fluoro-2-pyridinyl)-2-methylpropanoyl]-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane has a molecular weight of 448.52 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-fluoro-2-pyridinyl)-2-methylpropanoyl]-4-[4-(sulfinoamino)benzoyl]-1,4-diazepane is sourced from PubChem (CID 129043011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).