tert-butyl 4-(5-methylthiadiazole-4-carbonyl)-1,4-diazepane-1-carboxylate

C14H22N4O3S — CID 95752758

IUPACtert-butyl 4-(5-methylthiadiazole-4-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCc1snnc1C(=O)N1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H22N4O3S/c1-10-11(15-16-22-10)12(19)17-6-5-7-18(9-8-17)13(20)21-14(2,3)4/h5-9H2,1-4H3
InChIKeyIUHSHVAADYUEJD-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.93
Rot. Bonds1

About tert-butyl 4-(5-methylthiadiazole-4-carbonyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(5-methylthiadiazole-4-carbonyl)-1,4-diazepane-1-carboxylate (PubChem CID 95752758) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is tert-butyl 4-(5-methylthiadiazole-4-carbonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-methylthiadiazole-4-carbonyl)-1,4-diazepane-1-carboxylate
PubChem CID95752758
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Nametert-butyl 4-(5-methylthiadiazole-4-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCc1snnc1C(=O)N1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H22N4O3S/c1-10-11(15-16-22-10)12(19)17-6-5-7-18(9-8-17)13(20)21-14(2,3)4/h5-9H2,1-4H3
InChIKeyIUHSHVAADYUEJD-UHFFFAOYSA-N
XLogP1.93
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(5-methylthiadiazol-4-yl)methanone
CID 91945397
tert-butyl 4-(4-amino-5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 104933218
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl N-[4-(azocane-1-carbonyl)thiadiazol-5-yl]carbamate
CID 75425993
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
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tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 4-[2-(dimethylamino)-6-methylpyrimidine-4-carbonyl]-1,4-diazepane-1-carboxylate
CID 95752755
tert-butyl 5-methyl-1,5-diazocane-1-carboxylate
CID 170409764
tert-butyl 4-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 95752738
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
tert-butyl 4-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carbonyl)piperazine-1-carboxylate
CID 18712631

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-methylthiadiazole-4-carbonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-methylthiadiazole-4-carbonyl)-1,4-diazepane-1-carboxylate (CID 95752758) is tert-butyl 4-(5-methylthiadiazole-4-carbonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-methylthiadiazole-4-carbonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-methylthiadiazole-4-carbonyl)-1,4-diazepane-1-carboxylate is Cc1snnc1C(=O)N1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(5-methylthiadiazole-4-carbonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is IUHSHVAADYUEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-10-11(15-16-22-10)12(19)17-6-5-7-18(9-8-17)13(20)21-14(2,3)4/h5-9H2,1-4H3.
What are the key properties of tert-butyl 4-(5-methylthiadiazole-4-carbonyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(5-methylthiadiazole-4-carbonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 326.42 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-methylthiadiazole-4-carbonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 95752758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).