tert-butyl 4-(3-aminothiophene-2-carbonyl)-1,4-diazepane-1-carboxylate

C15H23N3O3S — CID 104933216

IUPACtert-butyl 4-(3-aminothiophene-2-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)c2sccc2N)CC1
InChIInChI=1S/C15H23N3O3S/c1-15(2,3)21-14(20)18-7-4-6-17(8-9-18)13(19)12-11(16)5-10-22-12/h5,10H,4,6-9,16H2,1-3H3
InChIKeyKOZYBPZAEFLYHJ-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.41
Rot. Bonds1

About tert-butyl 4-(3-aminothiophene-2-carbonyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(3-aminothiophene-2-carbonyl)-1,4-diazepane-1-carboxylate (PubChem CID 104933216) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is tert-butyl 4-(3-aminothiophene-2-carbonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-aminothiophene-2-carbonyl)-1,4-diazepane-1-carboxylate
PubChem CID104933216
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Nametert-butyl 4-(3-aminothiophene-2-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)c2sccc2N)CC1
InChIInChI=1S/C15H23N3O3S/c1-15(2,3)21-14(20)18-7-4-6-17(8-9-18)13(19)12-11(16)5-10-22-12/h5,10H,4,6-9,16H2,1-3H3
InChIKeyKOZYBPZAEFLYHJ-UHFFFAOYSA-N
XLogP2.41
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-aminothiophen-2-yl)-(4-methylpiperidin-1-yl)methanone
CID 61091260
tert-butyl 4-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazine-1-carboxylate
CID 46532994
4-(3-aminothiophene-2-carbonyl)-N,N-diethylpiperazine-1-carboxamide
CID 61109752
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
(3-aminothiophen-2-yl)-(8-azaspiro[4.5]decan-8-yl)methanone
CID 63157037
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
tert-butyl 4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepane-1-carboxylate
CID 95752769
aniline;tert-butyl piperidine-1-carboxylate
CID 142463276
(3-aminothiophen-2-yl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 61115182
tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 93206779
[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-1-carbonyl]phenoxy]boronic acid
CID 142768019
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-aminothiophene-2-carbonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-aminothiophene-2-carbonyl)-1,4-diazepane-1-carboxylate (CID 104933216) is tert-butyl 4-(3-aminothiophene-2-carbonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-aminothiophene-2-carbonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-aminothiophene-2-carbonyl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)c2sccc2N)CC1.
What is the InChIKey of tert-butyl 4-(3-aminothiophene-2-carbonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is KOZYBPZAEFLYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-15(2,3)21-14(20)18-7-4-6-17(8-9-18)13(19)12-11(16)5-10-22-12/h5,10H,4,6-9,16H2,1-3H3.
What are the key properties of tert-butyl 4-(3-aminothiophene-2-carbonyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(3-aminothiophene-2-carbonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 325.43 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-aminothiophene-2-carbonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 104933216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).