[(1S,3R)-3-[3-[[2-(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate

C21H28N6O3S — CID 154616595

IUPAC[(1S,3R)-3-[3-[[2-(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate
SMILESCCCNC(=O)O[C@H]1CC[C@@H](c2cc(NC(=O)Cc3cn4c(C)c(C)sc4n3)n[nH]2)C1
InChIInChI=1S/C21H28N6O3S/c1-4-7-22-21(29)30-16-6-5-14(8-16)17-10-18(26-25-17)24-19(28)9-15-11-27-12(2)13(3)31-20(27)23-15/h10-11,14,16H,4-9H2,1-3H3,(H,22,29)(H2,24,25,26,28)/t14-,16+/m1/s1
InChIKeyWKVZEXXEYCOZGD-ZBFHGGJFSA-N
MW444.56 g/mol
LogP3.69
Rot. Bonds7

About [(1S,3R)-3-[3-[[2-(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate

[(1S,3R)-3-[3-[[2-(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate (PubChem CID 154616595) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is [(1S,3R)-3-[3-[[2-(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate.

Molecular Properties

Compound Name[(1S,3R)-3-[3-[[2-(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate
PubChem CID154616595
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC Name[(1S,3R)-3-[3-[[2-(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate
SMILESCCCNC(=O)O[C@H]1CC[C@@H](c2cc(NC(=O)Cc3cn4c(C)c(C)sc4n3)n[nH]2)C1
InChIInChI=1S/C21H28N6O3S/c1-4-7-22-21(29)30-16-6-5-14(8-16)17-10-18(26-25-17)24-19(28)9-15-11-27-12(2)13(3)31-20(27)23-15/h10-11,14,16H,4-9H2,1-3H3,(H,22,29)(H2,24,25,26,28)/t14-,16+/m1/s1
InChIKeyWKVZEXXEYCOZGD-ZBFHGGJFSA-N
XLogP3.69
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[3-[[2-(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate?
The IUPAC name of [(1S,3R)-3-[3-[[2-(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate (CID 154616595) is [(1S,3R)-3-[3-[[2-(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate.
What is the SMILES notation for [(1S,3R)-3-[3-[[2-(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate?
The canonical SMILES for [(1S,3R)-3-[3-[[2-(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate is CCCNC(=O)O[C@H]1CC[C@@H](c2cc(NC(=O)Cc3cn4c(C)c(C)sc4n3)n[nH]2)C1.
What is the InChIKey of [(1S,3R)-3-[3-[[2-(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate?
The InChIKey is WKVZEXXEYCOZGD-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-4-7-22-21(29)30-16-6-5-14(8-16)17-10-18(26-25-17)24-19(28)9-15-11-27-12(2)13(3)31-20(27)23-15/h10-11,14,16H,4-9H2,1-3H3,(H,22,29)(H2,24,25,26,28)/t14-,16+/m1/s1.
What are the key properties of [(1S,3R)-3-[3-[[2-(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate?
[(1S,3R)-3-[3-[[2-(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate has a molecular weight of 444.56 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[3-[[2-(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate is sourced from PubChem (CID 154616595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).