[3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate

C21H25N5O3S — CID 155025480

IUPAC[3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate
SMILESCCCNC(=O)OC1CCC(c2cc(NC(=O)Cc3cccc4ncsc34)n[nH]2)C1
InChIInChI=1S/C21H25N5O3S/c1-2-8-22-21(28)29-15-7-6-13(9-15)17-11-18(26-25-17)24-19(27)10-14-4-3-5-16-20(14)30-12-23-16/h3-5,11-13,15H,2,6-10H2,1H3,(H,22,28)(H2,24,25,26,27)
InChIKeyBRQLRVBFWMCYFN-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.97
Rot. Bonds7

About [3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate

[3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate (PubChem CID 155025480) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is [3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate.

Molecular Properties

Compound Name[3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate
PubChem CID155025480
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name[3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate
SMILESCCCNC(=O)OC1CCC(c2cc(NC(=O)Cc3cccc4ncsc34)n[nH]2)C1
InChIInChI=1S/C21H25N5O3S/c1-2-8-22-21(28)29-15-7-6-13(9-15)17-11-18(26-25-17)24-19(27)10-14-4-3-5-16-20(14)30-12-23-16/h3-5,11-13,15H,2,6-10H2,1H3,(H,22,28)(H2,24,25,26,27)
InChIKeyBRQLRVBFWMCYFN-UHFFFAOYSA-N
XLogP3.97
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate?
The IUPAC name of [3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate (CID 155025480) is [3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate.
What is the SMILES notation for [3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate?
The canonical SMILES for [3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate is CCCNC(=O)OC1CCC(c2cc(NC(=O)Cc3cccc4ncsc34)n[nH]2)C1.
What is the InChIKey of [3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate?
The InChIKey is BRQLRVBFWMCYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-2-8-22-21(28)29-15-7-6-13(9-15)17-11-18(26-25-17)24-19(27)10-14-4-3-5-16-20(14)30-12-23-16/h3-5,11-13,15H,2,6-10H2,1H3,(H,22,28)(H2,24,25,26,27).
What are the key properties of [3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate?
[3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate has a molecular weight of 427.53 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate is sourced from PubChem (CID 155025480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).