tert-butyl 4-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxylate

C16H26N4O3S — CID 69363856

IUPACtert-butyl 4-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxylate
SMILESCN(C)C(=O)c1csc(N2CCCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C16H26N4O3S/c1-16(2,3)23-15(22)20-8-6-7-19(9-10-20)14-17-12(11-24-14)13(21)18(4)5/h11H,6-10H2,1-5H3
InChIKeyPBADWXLLJBZHNJ-UHFFFAOYSA-N
MW354.48 g/mol
LogP2.29
Rot. Bonds2

About tert-butyl 4-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxylate (PubChem CID 69363856) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is tert-butyl 4-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxylate
PubChem CID69363856
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC Nametert-butyl 4-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxylate
SMILESCN(C)C(=O)c1csc(N2CCCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C16H26N4O3S/c1-16(2,3)23-15(22)20-8-6-7-19(9-10-20)14-17-12(11-24-14)13(21)18(4)5/h11H,6-10H2,1-5H3
InChIKeyPBADWXLLJBZHNJ-UHFFFAOYSA-N
XLogP2.29
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 53418800
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
N,N-dimethyl-2-(4-phenylpiperazin-1-yl)-1,3-thiazole-4-carboxamide
CID 53160987
tert-butyl 4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 59496775
tert-butyl 4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 68776217
tert-butyl 4-[4-(3-methyl-2,3-dihydropyridin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 143759270
tert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate
CID 69363807
tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 166460288
tert-butyl 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylate
CID 91527425
tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 171997599
tert-butyl 4-[4-[bis(trideuteriomethyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate
CID 164755775
tert-butyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate
CID 153455090

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxylate (CID 69363856) is tert-butyl 4-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxylate is CN(C)C(=O)c1csc(N2CCCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxylate?
The InChIKey is PBADWXLLJBZHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-16(2,3)23-15(22)20-8-6-7-19(9-10-20)14-17-12(11-24-14)13(21)18(4)5/h11H,6-10H2,1-5H3.
What are the key properties of tert-butyl 4-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 354.48 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 69363856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).