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

C22H21ClFN3O3S — CID 121397151

IUPACN-[1-(5-chloro-3-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(=O)NC(C)c3ncc(Cl)cc3F)c2)s1
InChIInChI=1S/C22H21ClFN3O3S/c1-12-9-26-22(31-12)15-5-14(6-18(7-15)30-17-3-4-29-11-17)21(28)27-13(2)20-19(24)8-16(23)10-25-20/h5-10,13,17H,3-4,11H2,1-2H3,(H,27,28)/t13?,17-/m0/s1
InChIKeyDLODQDUFIVUCLQ-RUINGEJQSA-N
MW461.95 g/mol
LogP4.96
Rot. Bonds6

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

N-[1-(5-chloro-3-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide (PubChem CID 121397151) has the molecular formula C22H21ClFN3O3S and a molecular weight of 461.95 g/mol. Its IUPAC name is N-[1-(5-chloro-3-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide.

Molecular Properties

Compound NameN-[1-(5-chloro-3-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide
PubChem CID121397151
Molecular FormulaC22H21ClFN3O3S
Molecular Weight461.95 g/mol
Exact Mass461.10
IUPAC NameN-[1-(5-chloro-3-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(=O)NC(C)c3ncc(Cl)cc3F)c2)s1
InChIInChI=1S/C22H21ClFN3O3S/c1-12-9-26-22(31-12)15-5-14(6-18(7-15)30-17-3-4-29-11-17)21(28)27-13(2)20-19(24)8-16(23)10-25-20/h5-10,13,17H,3-4,11H2,1-2H3,(H,27,28)/t13?,17-/m0/s1
InChIKeyDLODQDUFIVUCLQ-RUINGEJQSA-N
XLogP4.96
TPSA73.34 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 ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloro-3-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide?
The IUPAC name of N-[1-(5-chloro-3-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide (CID 121397151) is N-[1-(5-chloro-3-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide.
What is the SMILES notation for N-[1-(5-chloro-3-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide?
The canonical SMILES for N-[1-(5-chloro-3-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(=O)NC(C)c3ncc(Cl)cc3F)c2)s1.
What is the InChIKey of N-[1-(5-chloro-3-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide?
The InChIKey is DLODQDUFIVUCLQ-RUINGEJQSA-N. The full InChI is InChI=1S/C22H21ClFN3O3S/c1-12-9-26-22(31-12)15-5-14(6-18(7-15)30-17-3-4-29-11-17)21(28)27-13(2)20-19(24)8-16(23)10-25-20/h5-10,13,17H,3-4,11H2,1-2H3,(H,27,28)/t13?,17-/m0/s1.
What are the key properties of N-[1-(5-chloro-3-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide?
N-[1-(5-chloro-3-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 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chloro-3-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide is sourced from PubChem (CID 121397151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).