2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C17H23N5OS — CID 46980855

IUPAC2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CN1CCCC1Cn1cccn1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C17H23N5OS/c23-16(20-17-19-14-6-1-2-7-15(14)24-17)12-21-9-3-5-13(21)11-22-10-4-8-18-22/h4,8,10,13H,1-3,5-7,9,11-12H2,(H,19,20,23)
InChIKeyRDIAUOLURRGSRP-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.32
Rot. Bonds5

About 2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 46980855) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID46980855
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CN1CCCC1Cn1cccn1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C17H23N5OS/c23-16(20-17-19-14-6-1-2-7-15(14)24-17)12-21-9-3-5-13(21)11-22-10-4-8-18-22/h4,8,10,13H,1-3,5-7,9,11-12H2,(H,19,20,23)
InChIKeyRDIAUOLURRGSRP-UHFFFAOYSA-N
XLogP2.32
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 72153908
2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 71601845
2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 53624432
N-[4-[[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 56825323
1-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
CID 25284653
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(1-ethyl-4,5,6,7-tetrahydroindazol-4-yl)amino]propanamide
CID 71928655
(2S)-2-pyrazol-1-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 95761897
2-[3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 136541017
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 9440692
N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 40196783
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
CID 46981271
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
CID 92612682

Frequently Asked Questions

What is the IUPAC name of 2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 46980855) is 2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is O=C(CN1CCCC1Cn1cccn1)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is RDIAUOLURRGSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c23-16(20-17-19-14-6-1-2-7-15(14)24-17)12-21-9-3-5-13(21)11-22-10-4-8-18-22/h4,8,10,13H,1-3,5-7,9,11-12H2,(H,19,20,23).
What are the key properties of 2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 345.47 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 46980855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).