2-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide

C22H21ClFN3O3S — CID 175824985

IUPAC2-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide
SMILESCc1cnc(-c2cc(O[C@H]3CCOC3)cc(C(N)=O)c2C(C)c2ncc(F)cc2Cl)s1
InChIInChI=1S/C22H21ClFN3O3S/c1-11-8-27-22(31-11)17-7-15(30-14-3-4-29-10-14)6-16(21(25)28)19(17)12(2)20-18(23)5-13(24)9-26-20/h5-9,12,14H,3-4,10H2,1-2H3,(H2,25,28)/t12?,14-/m0/s1
InChIKeyNBKVSFZNYIRFMI-PYMCNQPYSA-N
MW461.95 g/mol
LogP4.72
Rot. Bonds6

About 2-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide

2-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide (PubChem CID 175824985) has the molecular formula C22H21ClFN3O3S and a molecular weight of 461.95 g/mol. Its IUPAC name is 2-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide.

Molecular Properties

Compound Name2-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide
PubChem CID175824985
Molecular FormulaC22H21ClFN3O3S
Molecular Weight461.95 g/mol
Exact Mass461.10
IUPAC Name2-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide
SMILESCc1cnc(-c2cc(O[C@H]3CCOC3)cc(C(N)=O)c2C(C)c2ncc(F)cc2Cl)s1
InChIInChI=1S/C22H21ClFN3O3S/c1-11-8-27-22(31-11)17-7-15(30-14-3-4-29-10-14)6-16(21(25)28)19(17)12(2)20-18(23)5-13(24)9-26-20/h5-9,12,14H,3-4,10H2,1-2H3,(H2,25,28)/t12?,14-/m0/s1
InChIKeyNBKVSFZNYIRFMI-PYMCNQPYSA-N
XLogP4.72
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide?
The IUPAC name of 2-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide (CID 175824985) is 2-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide.
What is the SMILES notation for 2-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide?
The canonical SMILES for 2-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide is Cc1cnc(-c2cc(O[C@H]3CCOC3)cc(C(N)=O)c2C(C)c2ncc(F)cc2Cl)s1.
What is the InChIKey of 2-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide?
The InChIKey is NBKVSFZNYIRFMI-PYMCNQPYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3S/c1-11-8-27-22(31-11)17-7-15(30-14-3-4-29-10-14)6-16(21(25)28)19(17)12(2)20-18(23)5-13(24)9-26-20/h5-9,12,14H,3-4,10H2,1-2H3,(H2,25,28)/t12?,14-/m0/s1.
What are the key properties of 2-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide?
2-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide has a molecular weight of 461.95 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide is sourced from PubChem (CID 175824985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).