(2S)-N-[2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide

C27H32ClN5O3S — CID 139475292

IUPAC(2S)-N-[2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)NC(C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3Cl)nccc2s1)C1CCOCC1
InChIInChI=1S/C27H32ClN5O3S/c1-16(29-2)25(34)31-22(17-10-14-36-15-11-17)27(35)33-13-5-8-20(33)26-32-24-21(37-26)9-12-30-23(24)18-6-3-4-7-19(18)28/h3-4,6-7,9,12,16-17,20,22,29H,5,8,10-11,13-15H2,1-2H3,(H,31,34)/t16-,20-,22?/m0/s1
InChIKeyAVQIBLHJFPCFMB-MZRGNRRKSA-N
MW542.11 g/mol
LogP4.19
Rot. Bonds7

About (2S)-N-[2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 139475292) has the molecular formula C27H32ClN5O3S and a molecular weight of 542.11 g/mol. Its IUPAC name is (2S)-N-[2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID139475292
Molecular FormulaC27H32ClN5O3S
Molecular Weight542.11 g/mol
Exact Mass541.19
IUPAC Name(2S)-N-[2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)NC(C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3Cl)nccc2s1)C1CCOCC1
InChIInChI=1S/C27H32ClN5O3S/c1-16(29-2)25(34)31-22(17-10-14-36-15-11-17)27(35)33-13-5-8-20(33)26-32-24-21(37-26)9-12-30-23(24)18-6-3-4-7-19(18)28/h3-4,6-7,9,12,16-17,20,22,29H,5,8,10-11,13-15H2,1-2H3,(H,31,34)/t16-,20-,22?/m0/s1
InChIKeyAVQIBLHJFPCFMB-MZRGNRRKSA-N
XLogP4.19
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.11
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide (CID 139475292) is (2S)-N-[2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)NC(C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3Cl)nccc2s1)C1CCOCC1.
What is the InChIKey of (2S)-N-[2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is AVQIBLHJFPCFMB-MZRGNRRKSA-N. The full InChI is InChI=1S/C27H32ClN5O3S/c1-16(29-2)25(34)31-22(17-10-14-36-15-11-17)27(35)33-13-5-8-20(33)26-32-24-21(37-26)9-12-30-23(24)18-6-3-4-7-19(18)28/h3-4,6-7,9,12,16-17,20,22,29H,5,8,10-11,13-15H2,1-2H3,(H,31,34)/t16-,20-,22?/m0/s1.
What are the key properties of (2S)-N-[2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 542.11 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 139475292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).