ethyl 3-[(1S)-3-[(1-methylcyclobutyl)carbamoyloxy]cyclopentyl]-5-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)acetyl]amino]pyrazole-1-carboxylate

C22H30N6O5S — CID 154664626

IUPACethyl 3-[(1S)-3-[(1-methylcyclobutyl)carbamoyloxy]cyclopentyl]-5-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)acetyl]amino]pyrazole-1-carboxylate
SMILESCCOC(=O)n1nc([C@H]2CCC(OC(=O)NC3(C)CCC3)C2)cc1NC(=O)Cc1nnc(C)s1
InChIInChI=1S/C22H30N6O5S/c1-4-32-21(31)28-17(23-18(29)12-19-26-25-13(2)34-19)11-16(27-28)14-6-7-15(10-14)33-20(30)24-22(3)8-5-9-22/h11,14-15H,4-10,12H2,1-3H3,(H,23,29)(H,24,30)/t14-,15?/m0/s1
InChIKeyTWDFQQCJRYODGF-MLCCFXAWSA-N
MW490.59 g/mol
LogP3.53
Rot. Bonds7

About ethyl 3-[(1S)-3-[(1-methylcyclobutyl)carbamoyloxy]cyclopentyl]-5-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)acetyl]amino]pyrazole-1-carboxylate

ethyl 3-[(1S)-3-[(1-methylcyclobutyl)carbamoyloxy]cyclopentyl]-5-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)acetyl]amino]pyrazole-1-carboxylate (PubChem CID 154664626) has the molecular formula C22H30N6O5S and a molecular weight of 490.59 g/mol. Its IUPAC name is ethyl 3-[(1S)-3-[(1-methylcyclobutyl)carbamoyloxy]cyclopentyl]-5-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)acetyl]amino]pyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(1S)-3-[(1-methylcyclobutyl)carbamoyloxy]cyclopentyl]-5-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)acetyl]amino]pyrazole-1-carboxylate
PubChem CID154664626
Molecular FormulaC22H30N6O5S
Molecular Weight490.59 g/mol
Exact Mass490.20
IUPAC Nameethyl 3-[(1S)-3-[(1-methylcyclobutyl)carbamoyloxy]cyclopentyl]-5-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)acetyl]amino]pyrazole-1-carboxylate
SMILESCCOC(=O)n1nc([C@H]2CCC(OC(=O)NC3(C)CCC3)C2)cc1NC(=O)Cc1nnc(C)s1
InChIInChI=1S/C22H30N6O5S/c1-4-32-21(31)28-17(23-18(29)12-19-26-25-13(2)34-19)11-16(27-28)14-6-7-15(10-14)33-20(30)24-22(3)8-5-9-22/h11,14-15H,4-10,12H2,1-3H3,(H,23,29)(H,24,30)/t14-,15?/m0/s1
InChIKeyTWDFQQCJRYODGF-MLCCFXAWSA-N
XLogP3.53
TPSA137.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[(1R,3S)-3-[3-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
CID 154616740
[(1R,3S)-3-[1-tert-butyl-5-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]pyrazol-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 154616458
[(1S,3R)-3-[2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1,3-thiazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 171719198
[(1R,3S)-3-[3-[[2-(5-methylpyrazin-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 154616562
[(1R,3S)-3-[3-[[2-(3-chloro-4-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 154616585
[(1R,3S)-3-[3-[[2-(6-methyl-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 154616882
[(1R,3S)-3-[3-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 154616684
[(1R,3S)-3-[3-[[(1S,2S)-2-acetylcyclopropanecarbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclobutyl)carbamate
CID 170073903
[(1R,3S)-3-[3-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 154616670
[3-[3-[[2-(2-cyclopropyl-1,3-oxazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 155025446
[(1S,4R)-4-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cycloheptyl] N-(1-methylcyclopropyl)carbamate
CID 164879606
[(1R,3S)-3-[1-tert-butyl-5-(oxane-4-carbonylamino)pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170072754

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1S)-3-[(1-methylcyclobutyl)carbamoyloxy]cyclopentyl]-5-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)acetyl]amino]pyrazole-1-carboxylate?
The IUPAC name of ethyl 3-[(1S)-3-[(1-methylcyclobutyl)carbamoyloxy]cyclopentyl]-5-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)acetyl]amino]pyrazole-1-carboxylate (CID 154664626) is ethyl 3-[(1S)-3-[(1-methylcyclobutyl)carbamoyloxy]cyclopentyl]-5-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)acetyl]amino]pyrazole-1-carboxylate.
What is the SMILES notation for ethyl 3-[(1S)-3-[(1-methylcyclobutyl)carbamoyloxy]cyclopentyl]-5-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)acetyl]amino]pyrazole-1-carboxylate?
The canonical SMILES for ethyl 3-[(1S)-3-[(1-methylcyclobutyl)carbamoyloxy]cyclopentyl]-5-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)acetyl]amino]pyrazole-1-carboxylate is CCOC(=O)n1nc([C@H]2CCC(OC(=O)NC3(C)CCC3)C2)cc1NC(=O)Cc1nnc(C)s1.
What is the InChIKey of ethyl 3-[(1S)-3-[(1-methylcyclobutyl)carbamoyloxy]cyclopentyl]-5-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)acetyl]amino]pyrazole-1-carboxylate?
The InChIKey is TWDFQQCJRYODGF-MLCCFXAWSA-N. The full InChI is InChI=1S/C22H30N6O5S/c1-4-32-21(31)28-17(23-18(29)12-19-26-25-13(2)34-19)11-16(27-28)14-6-7-15(10-14)33-20(30)24-22(3)8-5-9-22/h11,14-15H,4-10,12H2,1-3H3,(H,23,29)(H,24,30)/t14-,15?/m0/s1.
What are the key properties of ethyl 3-[(1S)-3-[(1-methylcyclobutyl)carbamoyloxy]cyclopentyl]-5-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)acetyl]amino]pyrazole-1-carboxylate?
ethyl 3-[(1S)-3-[(1-methylcyclobutyl)carbamoyloxy]cyclopentyl]-5-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)acetyl]amino]pyrazole-1-carboxylate has a molecular weight of 490.59 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1S)-3-[(1-methylcyclobutyl)carbamoyloxy]cyclopentyl]-5-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)acetyl]amino]pyrazole-1-carboxylate is sourced from PubChem (CID 154664626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).