3-amino-N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxamide

C18H16F2N4OS — CID 130247750

IUPAC3-amino-N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxamide
SMILESNC1CCN(C(=O)Nc2ccc3sc(-c4ccc(F)c(F)c4)nc3c2)C1
InChIInChI=1S/C18H16F2N4OS/c19-13-3-1-10(7-14(13)20)17-23-15-8-12(2-4-16(15)26-17)22-18(25)24-6-5-11(21)9-24/h1-4,7-8,11H,5-6,9,21H2,(H,22,25)
InChIKeyMCJODZOEHOOOIS-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.81
Rot. Bonds2

About 3-amino-N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxamide

3-amino-N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxamide (PubChem CID 130247750) has the molecular formula C18H16F2N4OS and a molecular weight of 374.42 g/mol. Its IUPAC name is 3-amino-N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxamide
PubChem CID130247750
Molecular FormulaC18H16F2N4OS
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name3-amino-N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxamide
SMILESNC1CCN(C(=O)Nc2ccc3sc(-c4ccc(F)c(F)c4)nc3c2)C1
InChIInChI=1S/C18H16F2N4OS/c19-13-3-1-10(7-14(13)20)17-23-15-8-12(2-4-16(15)26-17)22-18(25)24-6-5-11(21)9-24/h1-4,7-8,11H,5-6,9,21H2,(H,22,25)
InChIKeyMCJODZOEHOOOIS-UHFFFAOYSA-N
XLogP3.81
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-fluorophenyl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxamide
CID 130270096
N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]-1,3-thiazole-5-carboxamide
CID 130270204
N-(2-phenyl-1,3-benzothiazol-5-yl)piperidine-1-carboxamide
CID 130248858
N-[2-(2-fluorophenyl)-1,3-benzothiazol-5-yl]piperidine-1-carboxamide
CID 130247403
3-amino-N-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 62068743
(3R)-3-amino-N-(4-chlorophenyl)pyrrolidine-1-carboxamide;hydrochloride
CID 165430484
(3S)-3-amino-N-(3,5-dichlorophenyl)pyrrolidine-1-carboxamide
CID 107654257
N-(3,4-difluorophenyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 146127673
(3R)-3-amino-N-phenylpyrrolidine-1-carboxamide
CID 94340040
2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470320
N-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-fluorophenyl]acetamide;hydrochloride
CID 119409656
(4S)-4-amino-N-(3-chloro-4-fluorophenyl)azepane-1-carboxamide
CID 95711738

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-amino-N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxamide (CID 130247750) is 3-amino-N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-amino-N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxamide is NC1CCN(C(=O)Nc2ccc3sc(-c4ccc(F)c(F)c4)nc3c2)C1.
What is the InChIKey of 3-amino-N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxamide?
The InChIKey is MCJODZOEHOOOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4OS/c19-13-3-1-10(7-14(13)20)17-23-15-8-12(2-4-16(15)26-17)22-18(25)24-6-5-11(21)9-24/h1-4,7-8,11H,5-6,9,21H2,(H,22,25).
What are the key properties of 3-amino-N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxamide?
3-amino-N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxamide has a molecular weight of 374.42 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(3,4-difluorophenyl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 130247750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).