[(1R,3S)-3-[3-[[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate

C20H27N7O3S — CID 154616512

IUPAC[(1R,3S)-3-[3-[[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
SMILESCC[C@H](C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cn4nc(C)sc4n3)n[nH]2)C1
InChIInChI=1S/C20H27N7O3S/c1-4-11(2)21-20(29)30-15-6-5-13(7-15)16-9-17(25-24-16)23-18(28)8-14-10-27-19(22-14)31-12(3)26-27/h9-11,13,15H,4-8H2,1-3H3,(H,21,29)(H2,23,24,25,28)/t11-,13-,15+/m0/s1
InChIKeyZCZBEWYEYCODGZ-CORIIIEPSA-N
MW445.55 g/mol
LogP3.16
Rot. Bonds7

About [(1R,3S)-3-[3-[[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate

[(1R,3S)-3-[3-[[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (PubChem CID 154616512) has the molecular formula C20H27N7O3S and a molecular weight of 445.55 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
PubChem CID154616512
Molecular FormulaC20H27N7O3S
Molecular Weight445.55 g/mol
Exact Mass445.19
IUPAC Name[(1R,3S)-3-[3-[[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
SMILESCC[C@H](C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cn4nc(C)sc4n3)n[nH]2)C1
InChIInChI=1S/C20H27N7O3S/c1-4-11(2)21-20(29)30-15-6-5-13(7-15)16-9-17(25-24-16)23-18(28)8-14-10-27-19(22-14)31-12(3)26-27/h9-11,13,15H,4-8H2,1-3H3,(H,21,29)(H2,23,24,25,28)/t11-,13-,15+/m0/s1
InChIKeyZCZBEWYEYCODGZ-CORIIIEPSA-N
XLogP3.16
TPSA126.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(1R,3S)-3-[3-[[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (CID 154616512) is [(1R,3S)-3-[3-[[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate is CC[C@H](C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cn4nc(C)sc4n3)n[nH]2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The InChIKey is ZCZBEWYEYCODGZ-CORIIIEPSA-N. The full InChI is InChI=1S/C20H27N7O3S/c1-4-11(2)21-20(29)30-15-6-5-13(7-15)16-9-17(25-24-16)23-18(28)8-14-10-27-19(22-14)31-12(3)26-27/h9-11,13,15H,4-8H2,1-3H3,(H,21,29)(H2,23,24,25,28)/t11-,13-,15+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
[(1R,3S)-3-[3-[[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate has a molecular weight of 445.55 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate is sourced from PubChem (CID 154616512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).