(2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide

C28H33FN4O3S — CID 161321195

IUPAC(2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccc(F)cc3)nccc2s1)C1CCOCC1
InChIInChI=1S/C28H33FN4O3S/c1-3-17(2)26(34)31-24(19-11-15-36-16-12-19)28(35)33-14-4-5-21(33)27-32-25-22(37-27)10-13-30-23(25)18-6-8-20(29)9-7-18/h6-10,13,17,19,21,24H,3-5,11-12,14-16H2,1-2H3,(H,31,34)/t17-,21+,24+/m1/s1
InChIKeyBMOPGAOEEMNOCR-GQOCTPOGSA-N
MW524.66 g/mol
LogP5.12
Rot. Bonds7

About (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide

(2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide (PubChem CID 161321195) has the molecular formula C28H33FN4O3S and a molecular weight of 524.66 g/mol. Its IUPAC name is (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide
PubChem CID161321195
Molecular FormulaC28H33FN4O3S
Molecular Weight524.66 g/mol
Exact Mass524.23
IUPAC Name(2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccc(F)cc3)nccc2s1)C1CCOCC1
InChIInChI=1S/C28H33FN4O3S/c1-3-17(2)26(34)31-24(19-11-15-36-16-12-19)28(35)33-14-4-5-21(33)27-32-25-22(37-27)10-13-30-23(25)18-6-8-20(29)9-7-18/h6-10,13,17,19,21,24H,3-5,11-12,14-16H2,1-2H3,(H,31,34)/t17-,21+,24+/m1/s1
InChIKeyBMOPGAOEEMNOCR-GQOCTPOGSA-N
XLogP5.12
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide with MolForge

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Related Compounds

(S)-N-((S)-2-((S)-2-(4-(2-Chlorophenyl)thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl)-2-oxo-1-(tetrahydro-2H-pyran-4-yl)ethyl)-2-(methylamino)propanamide
CID 44237038
3-[benzyl-[(2S)-butan-2-yl]amino]-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;hydrochloride
CID 124108353
3-(oxan-4-ylmethylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
CID 124120177
3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
CID 124120299
ALP-POS-305f6ec3-17
CID 156906757
(S)-N-((S)-1-cyclohexyl-2-oxo-2-((S)-2-(4-(pyridin-3-yl)benzo[d]thiazol-2-yl)pyrrolidin-1-yl)ethyl)-2-(methylamino)propanamide
CID 46883921
(S)-N-((S)-1-cyclohexyl-2-oxo-2-((S)-2-(4-(pyridin-4-yl)benzo[d]thiazol-2-yl)pyrrolidin-1-yl)ethyl)-2-(methylamino)propanamide
CID 46883922
(S)-N-((S)-1-cyclohexyl-2-oxo-2-((S)-2-(7-phenylthiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl)ethyl)-2-(methylamino)propanamide
CID 46884022
(S)-N-((S)-1-cyclohexyl-2-oxo-2-((S)-2-(7-phenylthiazolo[5,4-c]pyridin-2-yl)pyrrolidin-1-yl)ethyl)-2-(methylamino)propanamide
CID 46884023
(S)-N-((S)-1-cyclohexyl-2-oxo-2-((S)-2-(4-phenylthiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl)ethyl)-2-(methylamino)propanamide
CID 46884085
ent-PS-1
CID 44237039
(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide
CID 46175910

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide?
The IUPAC name of (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide (CID 161321195) is (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide.
What is the SMILES notation for (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide?
The canonical SMILES for (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccc(F)cc3)nccc2s1)C1CCOCC1.
What is the InChIKey of (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide?
The InChIKey is BMOPGAOEEMNOCR-GQOCTPOGSA-N. The full InChI is InChI=1S/C28H33FN4O3S/c1-3-17(2)26(34)31-24(19-11-15-36-16-12-19)28(35)33-14-4-5-21(33)27-32-25-22(37-27)10-13-30-23(25)18-6-8-20(29)9-7-18/h6-10,13,17,19,21,24H,3-5,11-12,14-16H2,1-2H3,(H,31,34)/t17-,21+,24+/m1/s1.
What are the key properties of (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide?
(2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide has a molecular weight of 524.66 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide is sourced from PubChem (CID 161321195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).