tert-butyl 4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate

C18H24F3N3O3S — CID 177311853

IUPACtert-butyl 4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)Nc2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C18H24F3N3O3S/c1-17(2,3)27-16(26)24-10-4-9-23(11-12-24)15(25)22-13-5-7-14(8-6-13)28-18(19,20)21/h5-8H,4,9-12H2,1-3H3,(H,22,25)
InChIKeyAUSKDXPCFJXNQY-UHFFFAOYSA-N
MW419.47 g/mol
LogP4.77
Rot. Bonds2

About tert-butyl 4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate (PubChem CID 177311853) has the molecular formula C18H24F3N3O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is tert-butyl 4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate
PubChem CID177311853
Molecular FormulaC18H24F3N3O3S
Molecular Weight419.47 g/mol
Exact Mass419.15
IUPAC Nametert-butyl 4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)Nc2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C18H24F3N3O3S/c1-17(2,3)27-16(26)24-10-4-9-23(11-12-24)15(25)22-13-5-7-14(8-6-13)28-18(19,20)21/h5-8H,4,9-12H2,1-3H3,(H,22,25)
InChIKeyAUSKDXPCFJXNQY-UHFFFAOYSA-N
XLogP4.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(4-butylphenyl)carbamoyl]-1,4-diazepane-1-carboxylate
CID 59143338
tert-butyl 4-[(4-methoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 47039906
4-(cyclopropanecarbonyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 154833383
tert-butyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate
CID 2815818
4-(2,5-dimethylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3671524
tert-butyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 46743132
4-(2-methylsulfanylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3497239
tert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide
CID 162081451
1-bromo-4-(trifluoromethylsulfanyl)benzene;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[4-(trifluoromethylsulfanyl)anilino]piperidine-1-carboxylate
CID 159755307
4-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3857682
tert-butyl 4-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]piperazine-1-carboxylate
CID 47040321
tert-butyl 4-[(4-butoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 55741049

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate (CID 177311853) is tert-butyl 4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)Nc2ccc(SC(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is AUSKDXPCFJXNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O3S/c1-17(2,3)27-16(26)24-10-4-9-23(11-12-24)15(25)22-13-5-7-14(8-6-13)28-18(19,20)21/h5-8H,4,9-12H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl 4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 419.47 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 177311853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).