1-[2-amino-3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide

C19H21ClFN5O3S — CID 118564085

IUPAC1-[2-amino-3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide
SMILESCN1c2ccc(-c3cnc(N)c(Cl)c3N3CCC(F)(C(N)=O)CC3)cc2CS1(=O)=O
InChIInChI=1S/C19H21ClFN5O3S/c1-25-14-3-2-11(8-12(14)10-30(25,28)29)13-9-24-17(22)15(20)16(13)26-6-4-19(21,5-7-26)18(23)27/h2-3,8-9H,4-7,10H2,1H3,(H2,22,24)(H2,23,27)
InChIKeyVDCFJEBGAZQJQG-UHFFFAOYSA-N
MW453.93 g/mol
LogP2.06
Rot. Bonds3

About 1-[2-amino-3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide

1-[2-amino-3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide (PubChem CID 118564085) has the molecular formula C19H21ClFN5O3S and a molecular weight of 453.93 g/mol. Its IUPAC name is 1-[2-amino-3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-amino-3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide
PubChem CID118564085
Molecular FormulaC19H21ClFN5O3S
Molecular Weight453.93 g/mol
Exact Mass453.10
IUPAC Name1-[2-amino-3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide
SMILESCN1c2ccc(-c3cnc(N)c(Cl)c3N3CCC(F)(C(N)=O)CC3)cc2CS1(=O)=O
InChIInChI=1S/C19H21ClFN5O3S/c1-25-14-3-2-11(8-12(14)10-30(25,28)29)13-9-24-17(22)15(20)16(13)26-6-4-19(21,5-7-26)18(23)27/h2-3,8-9H,4-7,10H2,1H3,(H2,22,24)(H2,23,27)
InChIKeyVDCFJEBGAZQJQG-UHFFFAOYSA-N
XLogP2.06
TPSA122.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide?
The IUPAC name of 1-[2-amino-3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide (CID 118564085) is 1-[2-amino-3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-amino-3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide?
The canonical SMILES for 1-[2-amino-3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide is CN1c2ccc(-c3cnc(N)c(Cl)c3N3CCC(F)(C(N)=O)CC3)cc2CS1(=O)=O.
What is the InChIKey of 1-[2-amino-3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide?
The InChIKey is VDCFJEBGAZQJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN5O3S/c1-25-14-3-2-11(8-12(14)10-30(25,28)29)13-9-24-17(22)15(20)16(13)26-6-4-19(21,5-7-26)18(23)27/h2-3,8-9H,4-7,10H2,1H3,(H2,22,24)(H2,23,27).
What are the key properties of 1-[2-amino-3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide?
1-[2-amino-3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide has a molecular weight of 453.93 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide is sourced from PubChem (CID 118564085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).