[(1R,3S)-3-[3-[(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate

C20H26N6O3S — CID 154616729

IUPAC[(1R,3S)-3-[3-[(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)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)Cc3cn4ccsc4n3)n[nH]2)C1
InChIInChI=1S/C20H26N6O3S/c1-3-12(2)21-20(28)29-15-5-4-13(8-15)16-10-17(25-24-16)23-18(27)9-14-11-26-6-7-30-19(26)22-14/h6-7,10-13,15H,3-5,8-9H2,1-2H3,(H,21,28)(H2,23,24,25,27)/t12-,13-,15+/m0/s1
InChIKeyQIFCUMFZACDNKT-KCQAQPDRSA-N
MW430.53 g/mol
LogP3.46
Rot. Bonds7

About [(1R,3S)-3-[3-[(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate

[(1R,3S)-3-[3-[(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (PubChem CID 154616729) has the molecular formula C20H26N6O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
PubChem CID154616729
Molecular FormulaC20H26N6O3S
Molecular Weight430.53 g/mol
Exact Mass430.18
IUPAC Name[(1R,3S)-3-[3-[(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)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)Cc3cn4ccsc4n3)n[nH]2)C1
InChIInChI=1S/C20H26N6O3S/c1-3-12(2)21-20(28)29-15-5-4-13(8-15)16-10-17(25-24-16)23-18(27)9-14-11-26-6-7-30-19(26)22-14/h6-7,10-13,15H,3-5,8-9H2,1-2H3,(H,21,28)(H2,23,24,25,27)/t12-,13-,15+/m0/s1
InChIKeyQIFCUMFZACDNKT-KCQAQPDRSA-N
XLogP3.46
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The IUPAC name of [(1R,3S)-3-[3-[(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (CID 154616729) is [(1R,3S)-3-[3-[(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)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)Cc3cn4ccsc4n3)n[nH]2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The InChIKey is QIFCUMFZACDNKT-KCQAQPDRSA-N. The full InChI is InChI=1S/C20H26N6O3S/c1-3-12(2)21-20(28)29-15-5-4-13(8-15)16-10-17(25-24-16)23-18(27)9-14-11-26-6-7-30-19(26)22-14/h6-7,10-13,15H,3-5,8-9H2,1-2H3,(H,21,28)(H2,23,24,25,27)/t12-,13-,15+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
[(1R,3S)-3-[3-[(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate has a molecular weight of 430.53 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate is sourced from PubChem (CID 154616729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).