4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide

C20H19ClF2N4O3S — CID 25104593

IUPAC4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
SMILESO=C(Nc1nc2ccc(F)cc2s1)N1CCC(F)(c2ncc([C@H](O)CO)cc2Cl)CC1
InChIInChI=1S/C20H19ClF2N4O3S/c21-13-7-11(15(29)10-28)9-24-17(13)20(23)3-5-27(6-4-20)19(30)26-18-25-14-2-1-12(22)8-16(14)31-18/h1-2,7-9,15,28-29H,3-6,10H2,(H,25,26,30)/t15-/m1/s1
InChIKeyIBYZCAQZKIDLSH-OAHLLOKOSA-N
MW468.91 g/mol
LogP4.00
Rot. Bonds4

About 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide

4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide (PubChem CID 25104593) has the molecular formula C20H19ClF2N4O3S and a molecular weight of 468.91 g/mol. Its IUPAC name is 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
PubChem CID25104593
Molecular FormulaC20H19ClF2N4O3S
Molecular Weight468.91 g/mol
Exact Mass468.08
IUPAC Name4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
SMILESO=C(Nc1nc2ccc(F)cc2s1)N1CCC(F)(c2ncc([C@H](O)CO)cc2Cl)CC1
InChIInChI=1S/C20H19ClF2N4O3S/c21-13-7-11(15(29)10-28)9-24-17(13)20(23)3-5-27(6-4-20)19(30)26-18-25-14-2-1-12(22)8-16(14)31-18/h1-2,7-9,15,28-29H,3-6,10H2,(H,25,26,30)/t15-/m1/s1
InChIKeyIBYZCAQZKIDLSH-OAHLLOKOSA-N
XLogP4.00
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.91
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide (CID 25104593) is 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide is O=C(Nc1nc2ccc(F)cc2s1)N1CCC(F)(c2ncc([C@H](O)CO)cc2Cl)CC1.
What is the InChIKey of 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
The InChIKey is IBYZCAQZKIDLSH-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H19ClF2N4O3S/c21-13-7-11(15(29)10-28)9-24-17(13)20(23)3-5-27(6-4-20)19(30)26-18-25-14-2-1-12(22)8-16(14)31-18/h1-2,7-9,15,28-29H,3-6,10H2,(H,25,26,30)/t15-/m1/s1.
What are the key properties of 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide has a molecular weight of 468.91 g/mol, XLogP of 4.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide is sourced from PubChem (CID 25104593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).