tert-butyl N-[4-[3-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-1,3-thiazol-2-yl]carbamate

C21H25N7O3S — CID 88907188

IUPACtert-butyl N-[4-[3-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-1,3-thiazol-2-yl]carbamate
SMILESCNC(=O)Nc1cc2n(n1)CCN2c1cccc(-c2csc(NC(=O)OC(C)(C)C)n2)c1
InChIInChI=1S/C21H25N7O3S/c1-21(2,3)31-20(30)25-19-23-15(12-32-19)13-6-5-7-14(10-13)27-8-9-28-17(27)11-16(26-28)24-18(29)22-4/h5-7,10-12H,8-9H2,1-4H3,(H,23,25,30)(H2,22,24,26,29)
InChIKeyMOLXDEZCLLCPPF-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.26
Rot. Bonds4

About tert-butyl N-[4-[3-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-[3-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 88907188) has the molecular formula C21H25N7O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-1,3-thiazol-2-yl]carbamate
PubChem CID88907188
Molecular FormulaC21H25N7O3S
Molecular Weight455.54 g/mol
Exact Mass455.17
IUPAC Nametert-butyl N-[4-[3-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-1,3-thiazol-2-yl]carbamate
SMILESCNC(=O)Nc1cc2n(n1)CCN2c1cccc(-c2csc(NC(=O)OC(C)(C)C)n2)c1
InChIInChI=1S/C21H25N7O3S/c1-21(2,3)31-20(30)25-19-23-15(12-32-19)13-6-5-7-14(10-13)27-8-9-28-17(27)11-16(26-28)24-18(29)22-4/h5-7,10-12H,8-9H2,1-4H3,(H,23,25,30)(H2,22,24,26,29)
InChIKeyMOLXDEZCLLCPPF-UHFFFAOYSA-N
XLogP4.26
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[4-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]carbamate
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tert-butyl N-[4-(6-methylnaphthalen-2-yl)-1,3-thiazol-2-yl]carbamate
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tert-butyl N-[2-[[4-[3-[(2R)-2-methylmorpholin-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
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tert-butyl N-[4-(3-amino-4-nitrophenyl)-1,3-thiazol-2-yl]carbamate
CID 59736955
tert-butyl N-[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 139370768
[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]imidazo[1,2-a]pyridin-2-yl] hydrogen carbonate
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tert-butyl N-[(4-phenyl-1,3-thiazol-2-yl)amino]carbamate
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tert-butyl N-[2-[[4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
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tert-butyl 3-[[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]carbamoylamino]propanoate
CID 58440981
tert-butyl N-[2-[[4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-1,3-thiazol-2-yl]carbamate (CID 88907188) is tert-butyl N-[4-[3-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-1,3-thiazol-2-yl]carbamate is CNC(=O)Nc1cc2n(n1)CCN2c1cccc(-c2csc(NC(=O)OC(C)(C)C)n2)c1.
What is the InChIKey of tert-butyl N-[4-[3-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is MOLXDEZCLLCPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O3S/c1-21(2,3)31-20(30)25-19-23-15(12-32-19)13-6-5-7-14(10-13)27-8-9-28-17(27)11-16(26-28)24-18(29)22-4/h5-7,10-12H,8-9H2,1-4H3,(H,23,25,30)(H2,22,24,26,29).
What are the key properties of tert-butyl N-[4-[3-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[4-[3-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 455.54 g/mol, XLogP of 4.26, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-[6-(methylcarbamoylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]phenyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 88907188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).