tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutyl]carbamate

C19H32N4O6S — CID 55451925

IUPACtert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutyl]carbamate
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)CCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H32N4O6S/c1-14-17(15(2)29-21-14)30(26,27)23-11-7-10-22(12-13-23)16(24)8-6-9-20-18(25)28-19(3,4)5/h6-13H2,1-5H3,(H,20,25)
InChIKeyIPQFYBQUSCUJQX-UHFFFAOYSA-N
MW444.55 g/mol
LogP1.82
Rot. Bonds6

About tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutyl]carbamate

tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutyl]carbamate (PubChem CID 55451925) has the molecular formula C19H32N4O6S and a molecular weight of 444.55 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutyl]carbamate
PubChem CID55451925
Molecular FormulaC19H32N4O6S
Molecular Weight444.55 g/mol
Exact Mass444.20
IUPAC Nametert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutyl]carbamate
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)CCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H32N4O6S/c1-14-17(15(2)29-21-14)30(26,27)23-11-7-10-22(12-13-23)16(24)8-6-9-20-18(25)28-19(3,4)5/h6-13H2,1-5H3,(H,20,25)
InChIKeyIPQFYBQUSCUJQX-UHFFFAOYSA-N
XLogP1.82
TPSA122.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797691
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]butan-1-one
CID 17455988
ethyl 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-4-oxobutanoate
CID 9151213
tert-butyl N-[4-(azepan-1-yl)-4-oxobutyl]carbamate
CID 24688946
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 55574075
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110812047
tert-butyl N-[2-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate
CID 108558875
N-tert-butyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carboxamide
CID 110811198
2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone
CID 27733634
tert-butyl N-(5-oxo-5-pyrrolidin-1-ylpentyl)carbamate
CID 22027804
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 3345472
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 18121547

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutyl]carbamate (CID 55451925) is tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutyl]carbamate is Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)CCCNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutyl]carbamate?
The InChIKey is IPQFYBQUSCUJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O6S/c1-14-17(15(2)29-21-14)30(26,27)23-11-7-10-22(12-13-23)16(24)8-6-9-20-18(25)28-19(3,4)5/h6-13H2,1-5H3,(H,20,25).
What are the key properties of tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutyl]carbamate?
tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutyl]carbamate has a molecular weight of 444.55 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-4-oxobutyl]carbamate is sourced from PubChem (CID 55451925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).