tert-butyl N-[2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-2-oxo-1-thiophen-2-ylethyl]carbamate

C21H28N6O4S — CID 91250070

IUPACtert-butyl N-[2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-2-oxo-1-thiophen-2-ylethyl]carbamate
SMILESCc1ncc2n1C(=O)N(N1CCN(C(=O)C(NC(=O)OC(C)(C)C)c3cccs3)CC1)C2
InChIInChI=1S/C21H28N6O4S/c1-14-22-12-15-13-26(20(30)27(14)15)25-9-7-24(8-10-25)18(28)17(16-6-5-11-32-16)23-19(29)31-21(2,3)4/h5-6,11-12,17H,7-10,13H2,1-4H3,(H,23,29)
InChIKeyNDHCBDDGBJBZON-UHFFFAOYSA-N
MW460.56 g/mol
LogP2.36
Rot. Bonds4

About tert-butyl N-[2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-2-oxo-1-thiophen-2-ylethyl]carbamate

tert-butyl N-[2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-2-oxo-1-thiophen-2-ylethyl]carbamate (PubChem CID 91250070) has the molecular formula C21H28N6O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-2-oxo-1-thiophen-2-ylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-2-oxo-1-thiophen-2-ylethyl]carbamate
PubChem CID91250070
Molecular FormulaC21H28N6O4S
Molecular Weight460.56 g/mol
Exact Mass460.19
IUPAC Nametert-butyl N-[2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-2-oxo-1-thiophen-2-ylethyl]carbamate
SMILESCc1ncc2n1C(=O)N(N1CCN(C(=O)C(NC(=O)OC(C)(C)C)c3cccs3)CC1)C2
InChIInChI=1S/C21H28N6O4S/c1-14-22-12-15-13-26(20(30)27(14)15)25-9-7-24(8-10-25)18(28)17(16-6-5-11-32-16)23-19(29)31-21(2,3)4/h5-6,11-12,17H,7-10,13H2,1-4H3,(H,23,29)
InChIKeyNDHCBDDGBJBZON-UHFFFAOYSA-N
XLogP2.36
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[(2R)-3,3-dimethyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate
CID 90728140
tert-butyl N-[(2R)-4-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopentan-2-yl]carbamate
CID 91005830
tert-butyl N-[2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]carbamate
CID 68555774
1-[4-(iodomethyl)phenyl]-3-[(2S)-3-(2-methoxyethylsulfanyl)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]urea
CID 89363818
tert-butyl N-(1-thiophen-2-ylethyl)carbamate
CID 63788673
tert-butyl N-[(E,1S)-2-formyl-1-thiophen-2-ylpent-2-enyl]carbamate
CID 45101789
tert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate
CID 70494675
tert-butyl 4-(1-thiophen-2-ylethyl)piperazine-1-carboxylate
CID 71633459
tert-butyl N-[(1R)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxo-1-thiophen-2-ylethyl]carbamate
CID 68935412
tert-butyl N-[2-(fluoren-9-ylideneamino)-1-thiophen-2-ylpropyl]carbamate
CID 143862681
4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-phenylethyl)piperidin-1-amine oxide
CID 87529036
tert-butyl N-[(1S,2R)-2-nitro-1-thiophen-2-ylpropyl]carbamate
CID 46201421

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-2-oxo-1-thiophen-2-ylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-2-oxo-1-thiophen-2-ylethyl]carbamate (CID 91250070) is tert-butyl N-[2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-2-oxo-1-thiophen-2-ylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-2-oxo-1-thiophen-2-ylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-2-oxo-1-thiophen-2-ylethyl]carbamate is Cc1ncc2n1C(=O)N(N1CCN(C(=O)C(NC(=O)OC(C)(C)C)c3cccs3)CC1)C2.
What is the InChIKey of tert-butyl N-[2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-2-oxo-1-thiophen-2-ylethyl]carbamate?
The InChIKey is NDHCBDDGBJBZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4S/c1-14-22-12-15-13-26(20(30)27(14)15)25-9-7-24(8-10-25)18(28)17(16-6-5-11-32-16)23-19(29)31-21(2,3)4/h5-6,11-12,17H,7-10,13H2,1-4H3,(H,23,29).
What are the key properties of tert-butyl N-[2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-2-oxo-1-thiophen-2-ylethyl]carbamate?
tert-butyl N-[2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-2-oxo-1-thiophen-2-ylethyl]carbamate has a molecular weight of 460.56 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-2-oxo-1-thiophen-2-ylethyl]carbamate is sourced from PubChem (CID 91250070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).