N-(1,3-benzothiazol-2-yl)-1-cyano-3-fluoro-N-methylpyrrolidine-3-carboxamide

C14H13FN4OS — CID 130345312

IUPACN-(1,3-benzothiazol-2-yl)-1-cyano-3-fluoro-N-methylpyrrolidine-3-carboxamide
SMILESCN(C(=O)C1(F)CCN(C#N)C1)c1nc2ccccc2s1
InChIInChI=1S/C14H13FN4OS/c1-18(12(20)14(15)6-7-19(8-14)9-16)13-17-10-4-2-3-5-11(10)21-13/h2-5H,6-8H2,1H3
InChIKeyAITVRTPHRMBSDJ-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.15
Rot. Bonds2

About N-(1,3-benzothiazol-2-yl)-1-cyano-3-fluoro-N-methylpyrrolidine-3-carboxamide

N-(1,3-benzothiazol-2-yl)-1-cyano-3-fluoro-N-methylpyrrolidine-3-carboxamide (PubChem CID 130345312) has the molecular formula C14H13FN4OS and a molecular weight of 304.35 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-cyano-3-fluoro-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-cyano-3-fluoro-N-methylpyrrolidine-3-carboxamide
PubChem CID130345312
Molecular FormulaC14H13FN4OS
Molecular Weight304.35 g/mol
Exact Mass304.08
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-cyano-3-fluoro-N-methylpyrrolidine-3-carboxamide
SMILESCN(C(=O)C1(F)CCN(C#N)C1)c1nc2ccccc2s1
InChIInChI=1S/C14H13FN4OS/c1-18(12(20)14(15)6-7-19(8-14)9-16)13-17-10-4-2-3-5-11(10)21-13/h2-5H,6-8H2,1H3
InChIKeyAITVRTPHRMBSDJ-UHFFFAOYSA-N
XLogP2.15
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-cyano-3-fluoro-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-cyano-3-fluoro-N-methylpyrrolidine-3-carboxamide (CID 130345312) is N-(1,3-benzothiazol-2-yl)-1-cyano-3-fluoro-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-cyano-3-fluoro-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-cyano-3-fluoro-N-methylpyrrolidine-3-carboxamide is CN(C(=O)C1(F)CCN(C#N)C1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-cyano-3-fluoro-N-methylpyrrolidine-3-carboxamide?
The InChIKey is AITVRTPHRMBSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4OS/c1-18(12(20)14(15)6-7-19(8-14)9-16)13-17-10-4-2-3-5-11(10)21-13/h2-5H,6-8H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-cyano-3-fluoro-N-methylpyrrolidine-3-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-cyano-3-fluoro-N-methylpyrrolidine-3-carboxamide has a molecular weight of 304.35 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-1-cyano-3-fluoro-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 130345312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).