[(1S,3R)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 3-hydroxy-3-methylpyrrolidine-1-carboxylate

C21H27N5O5S — CID 177305896

IUPAC[(1S,3R)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 3-hydroxy-3-methylpyrrolidine-1-carboxylate
SMILESCC1(O)CCN(C(=O)O[C@H]2CC[C@@H](c3cc(Nc4ccc5c(c4)CNS5(=O)=O)n[nH]3)C2)C1
InChIInChI=1S/C21H27N5O5S/c1-21(28)6-7-26(12-21)20(27)31-16-4-2-13(9-16)17-10-19(25-24-17)23-15-3-5-18-14(8-15)11-22-32(18,29)30/h3,5,8,10,13,16,22,28H,2,4,6-7,9,11-12H2,1H3,(H2,23,24,25)/t13-,16+,21?/m1/s1
InChIKeyBUUVRZHONNTBBC-VJFRBFEXSA-N
MW461.54 g/mol
LogP2.17
Rot. Bonds4

About [(1S,3R)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 3-hydroxy-3-methylpyrrolidine-1-carboxylate

[(1S,3R)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 3-hydroxy-3-methylpyrrolidine-1-carboxylate (PubChem CID 177305896) has the molecular formula C21H27N5O5S and a molecular weight of 461.54 g/mol. Its IUPAC name is [(1S,3R)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 3-hydroxy-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(1S,3R)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 3-hydroxy-3-methylpyrrolidine-1-carboxylate
PubChem CID177305896
Molecular FormulaC21H27N5O5S
Molecular Weight461.54 g/mol
Exact Mass461.17
IUPAC Name[(1S,3R)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 3-hydroxy-3-methylpyrrolidine-1-carboxylate
SMILESCC1(O)CCN(C(=O)O[C@H]2CC[C@@H](c3cc(Nc4ccc5c(c4)CNS5(=O)=O)n[nH]3)C2)C1
InChIInChI=1S/C21H27N5O5S/c1-21(28)6-7-26(12-21)20(27)31-16-4-2-13(9-16)17-10-19(25-24-17)23-15-3-5-18-14(8-15)11-22-32(18,29)30/h3,5,8,10,13,16,22,28H,2,4,6-7,9,11-12H2,1H3,(H2,23,24,25)/t13-,16+,21?/m1/s1
InChIKeyBUUVRZHONNTBBC-VJFRBFEXSA-N
XLogP2.17
TPSA136.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(1S,3R)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 3-hydroxy-3-methylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 3-hydroxy-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of [(1S,3R)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 3-hydroxy-3-methylpyrrolidine-1-carboxylate (CID 177305896) is [(1S,3R)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 3-hydroxy-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for [(1S,3R)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 3-hydroxy-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for [(1S,3R)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 3-hydroxy-3-methylpyrrolidine-1-carboxylate is CC1(O)CCN(C(=O)O[C@H]2CC[C@@H](c3cc(Nc4ccc5c(c4)CNS5(=O)=O)n[nH]3)C2)C1.
What is the InChIKey of [(1S,3R)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 3-hydroxy-3-methylpyrrolidine-1-carboxylate?
The InChIKey is BUUVRZHONNTBBC-VJFRBFEXSA-N. The full InChI is InChI=1S/C21H27N5O5S/c1-21(28)6-7-26(12-21)20(27)31-16-4-2-13(9-16)17-10-19(25-24-17)23-15-3-5-18-14(8-15)11-22-32(18,29)30/h3,5,8,10,13,16,22,28H,2,4,6-7,9,11-12H2,1H3,(H2,23,24,25)/t13-,16+,21?/m1/s1.
What are the key properties of [(1S,3R)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 3-hydroxy-3-methylpyrrolidine-1-carboxylate?
[(1S,3R)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 3-hydroxy-3-methylpyrrolidine-1-carboxylate has a molecular weight of 461.54 g/mol, XLogP of 2.17, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 3-hydroxy-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 177305896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).