[(1R,3S)-3-[5-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propan-2-ylcarbamate

C21H29N5O3S — CID 162369262

IUPAC[(1R,3S)-3-[5-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@@H]1CC[C@H](C2CC(NC(=O)Cc3cccc4ncsc34)NN2)C1
InChIInChI=1S/C21H29N5O3S/c1-12(2)23-21(28)29-15-7-6-13(8-15)17-10-18(26-25-17)24-19(27)9-14-4-3-5-16-20(14)30-11-22-16/h3-5,11-13,15,17-18,25-26H,6-10H2,1-2H3,(H,23,28)(H,24,27)/t13-,15+,17?,18?/m0/s1
InChIKeyDUODIYCYXOQOFK-AQBGXTHVSA-N
MW431.56 g/mol
LogP2.45
Rot. Bonds6

About [(1R,3S)-3-[5-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propan-2-ylcarbamate

[(1R,3S)-3-[5-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 162369262) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is [(1R,3S)-3-[5-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[5-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propan-2-ylcarbamate
PubChem CID162369262
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name[(1R,3S)-3-[5-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@@H]1CC[C@H](C2CC(NC(=O)Cc3cccc4ncsc34)NN2)C1
InChIInChI=1S/C21H29N5O3S/c1-12(2)23-21(28)29-15-7-6-13(8-15)17-10-18(26-25-17)24-19(27)9-14-4-3-5-16-20(14)30-11-22-16/h3-5,11-13,15,17-18,25-26H,6-10H2,1-2H3,(H,23,28)(H,24,27)/t13-,15+,17?,18?/m0/s1
InChIKeyDUODIYCYXOQOFK-AQBGXTHVSA-N
XLogP2.45
TPSA104.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[5-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propan-2-ylcarbamate?
The IUPAC name of [(1R,3S)-3-[5-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 162369262) is [(1R,3S)-3-[5-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(1R,3S)-3-[5-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propan-2-ylcarbamate?
The canonical SMILES for [(1R,3S)-3-[5-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propan-2-ylcarbamate is CC(C)NC(=O)O[C@@H]1CC[C@H](C2CC(NC(=O)Cc3cccc4ncsc34)NN2)C1.
What is the InChIKey of [(1R,3S)-3-[5-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propan-2-ylcarbamate?
The InChIKey is DUODIYCYXOQOFK-AQBGXTHVSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-12(2)23-21(28)29-15-7-6-13(8-15)17-10-18(26-25-17)24-19(27)9-14-4-3-5-16-20(14)30-11-22-16/h3-5,11-13,15,17-18,25-26H,6-10H2,1-2H3,(H,23,28)(H,24,27)/t13-,15+,17?,18?/m0/s1.
What are the key properties of [(1R,3S)-3-[5-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propan-2-ylcarbamate?
[(1R,3S)-3-[5-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 431.56 g/mol, XLogP of 2.45, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[5-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 162369262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).