N-(3,4-difluorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide

C19H24F2N4O4S — CID 24541311

IUPACN-(3,4-difluorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(C)C(=O)Nc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C19H24F2N4O4S/c1-12-18(14(3)29-23-12)30(27,28)25-8-4-7-24(9-10-25)13(2)19(26)22-15-5-6-16(20)17(21)11-15/h5-6,11,13H,4,7-10H2,1-3H3,(H,22,26)
InChIKeyIPRXKVAHPUUTKG-UHFFFAOYSA-N
MW442.49 g/mol
LogP2.29
Rot. Bonds5

About N-(3,4-difluorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide

N-(3,4-difluorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide (PubChem CID 24541311) has the molecular formula C19H24F2N4O4S and a molecular weight of 442.49 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide
PubChem CID24541311
Molecular FormulaC19H24F2N4O4S
Molecular Weight442.49 g/mol
Exact Mass442.15
IUPAC NameN-(3,4-difluorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(C)C(=O)Nc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C19H24F2N4O4S/c1-12-18(14(3)29-23-12)30(27,28)25-8-4-7-24(9-10-25)13(2)19(26)22-15-5-6-16(20)17(21)11-15/h5-6,11,13H,4,7-10H2,1-3H3,(H,22,26)
InChIKeyIPRXKVAHPUUTKG-UHFFFAOYSA-N
XLogP2.29
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(3,5-dichlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide
CID 41231745
(2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]propanamide
CID 42502193
(2R)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-(3,4-difluorophenyl)propanamide
CID 25497744
3,5-dimethyl-4-[(4-propan-2-yl-1,4-diazepan-1-yl)sulfonyl]-1,2-oxazole
CID 30038844
(3S)-N-(3-chloro-4-fluorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 27896491
N-(3,4-difluorophenyl)-2-morpholin-4-ylpropanamide
CID 46630811
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 51274962
N-(3-chlorophenyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carboxamide
CID 41429999
4-[4-[(1R)-1-(2,6-difluorophenyl)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 52673128
(2R)-2-(4-butanoyl-1,4-diazepan-1-yl)-N-(3,4-difluorophenyl)propanamide
CID 52503097
2-(4-butanoyl-1,4-diazepan-1-yl)-N-(3,4-difluorophenyl)propanamide
CID 47068776
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110812047

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide (CID 24541311) is N-(3,4-difluorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide is Cc1noc(C)c1S(=O)(=O)N1CCCN(C(C)C(=O)Nc2ccc(F)c(F)c2)CC1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide?
The InChIKey is IPRXKVAHPUUTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4O4S/c1-12-18(14(3)29-23-12)30(27,28)25-8-4-7-24(9-10-25)13(2)19(26)22-15-5-6-16(20)17(21)11-15/h5-6,11,13H,4,7-10H2,1-3H3,(H,22,26).
What are the key properties of N-(3,4-difluorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide?
N-(3,4-difluorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide has a molecular weight of 442.49 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 24541311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).