2-(3-pyrazol-1-ylpyrrolidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C16H21N5OS — CID 136544109

IUPAC2-(3-pyrazol-1-ylpyrrolidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CN1CCC(n2cccn2)C1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C16H21N5OS/c22-15(19-16-18-13-4-1-2-5-14(13)23-16)11-20-9-6-12(10-20)21-8-3-7-17-21/h3,7-8,12H,1-2,4-6,9-11H2,(H,18,19,22)
InChIKeyHXTMNJIKNGYIDH-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.10
Rot. Bonds4

About 2-(3-pyrazol-1-ylpyrrolidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-(3-pyrazol-1-ylpyrrolidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 136544109) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-(3-pyrazol-1-ylpyrrolidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(3-pyrazol-1-ylpyrrolidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID136544109
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC Name2-(3-pyrazol-1-ylpyrrolidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CN1CCC(n2cccn2)C1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C16H21N5OS/c22-15(19-16-18-13-4-1-2-5-14(13)23-16)11-20-9-6-12(10-20)21-8-3-7-17-21/h3,7-8,12H,1-2,4-6,9-11H2,(H,18,19,22)
InChIKeyHXTMNJIKNGYIDH-UHFFFAOYSA-N
XLogP2.10
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-pyrazol-1-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxamide
CID 126946397
3-pyrazol-1-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidine-1-carboxamide
CID 126900146
2-(4-aminopiperidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 79328104
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]acetamide
CID 95760394
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)-2-(4-methylpiperazin-1-yl)acetamide
CID 30376724
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide
CID 47018012
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 30376746
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)acetamide
CID 120759166
3-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 82034009
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-(2,4-dimethylpiperazin-1-yl)acetamide
CID 167780109
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]acetamide
CID 136585052
1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 112824556

Frequently Asked Questions

What is the IUPAC name of 2-(3-pyrazol-1-ylpyrrolidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(3-pyrazol-1-ylpyrrolidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 136544109) is 2-(3-pyrazol-1-ylpyrrolidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(3-pyrazol-1-ylpyrrolidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(3-pyrazol-1-ylpyrrolidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is O=C(CN1CCC(n2cccn2)C1)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 2-(3-pyrazol-1-ylpyrrolidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is HXTMNJIKNGYIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c22-15(19-16-18-13-4-1-2-5-14(13)23-16)11-20-9-6-12(10-20)21-8-3-7-17-21/h3,7-8,12H,1-2,4-6,9-11H2,(H,18,19,22).
What are the key properties of 2-(3-pyrazol-1-ylpyrrolidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-(3-pyrazol-1-ylpyrrolidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 331.44 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyrazol-1-ylpyrrolidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 136544109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).