N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide

C17H18FN5OS — CID 92612682

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
SMILESO=C(CN1CCC[C@@H]1Cn1cccn1)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C17H18FN5OS/c18-12-4-5-14-15(9-12)25-17(20-14)21-16(24)11-22-7-1-3-13(22)10-23-8-2-6-19-23/h2,4-6,8-9,13H,1,3,7,10-11H2,(H,20,21,24)/t13-/m1/s1
InChIKeyFWARXGMJNZKZGN-CYBMUJFWSA-N
MW359.43 g/mol
LogP2.73
Rot. Bonds5

About N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide (PubChem CID 92612682) has the molecular formula C17H18FN5OS and a molecular weight of 359.43 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
PubChem CID92612682
Molecular FormulaC17H18FN5OS
Molecular Weight359.43 g/mol
Exact Mass359.12
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
SMILESO=C(CN1CCC[C@@H]1Cn1cccn1)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C17H18FN5OS/c18-12-4-5-14-15(9-12)25-17(20-14)21-16(24)11-22-7-1-3-13(22)10-23-8-2-6-19-23/h2,4-6,8-9,13H,1,3,7,10-11H2,(H,20,21,24)/t13-/m1/s1
InChIKeyFWARXGMJNZKZGN-CYBMUJFWSA-N
XLogP2.73
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide (CID 92612682) is N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide is O=C(CN1CCC[C@@H]1Cn1cccn1)Nc1nc2ccc(F)cc2s1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide?
The InChIKey is FWARXGMJNZKZGN-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18FN5OS/c18-12-4-5-14-15(9-12)25-17(20-14)21-16(24)11-22-7-1-3-13(22)10-23-8-2-6-19-23/h2,4-6,8-9,13H,1,3,7,10-11H2,(H,20,21,24)/t13-/m1/s1.
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide has a molecular weight of 359.43 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 92612682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).