(2S)-N-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C20H23FN4O3S — CID 71141527

IUPAC(2S)-N-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)NCC(=O)N1CCCC1c1nc(C(=O)c2ccc(F)cc2)cs1
InChIInChI=1S/C20H23FN4O3S/c1-12(22-2)19(28)23-10-17(26)25-9-3-4-16(25)20-24-15(11-29-20)18(27)13-5-7-14(21)8-6-13/h5-8,11-12,16,22H,3-4,9-10H2,1-2H3,(H,23,28)/t12-,16?/m0/s1
InChIKeyRLJOLAVTPNHKHO-HKALDPMFSA-N
MW418.49 g/mol
LogP1.90
Rot. Bonds7

About (2S)-N-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 71141527) has the molecular formula C20H23FN4O3S and a molecular weight of 418.49 g/mol. Its IUPAC name is (2S)-N-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID71141527
Molecular FormulaC20H23FN4O3S
Molecular Weight418.49 g/mol
Exact Mass418.15
IUPAC Name(2S)-N-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)NCC(=O)N1CCCC1c1nc(C(=O)c2ccc(F)cc2)cs1
InChIInChI=1S/C20H23FN4O3S/c1-12(22-2)19(28)23-10-17(26)25-9-3-4-16(25)20-24-15(11-29-20)18(27)13-5-7-14(21)8-6-13/h5-8,11-12,16,22H,3-4,9-10H2,1-2H3,(H,23,28)/t12-,16?/m0/s1
InChIKeyRLJOLAVTPNHKHO-HKALDPMFSA-N
XLogP1.90
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(2S)-1-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 155068142
N-[(1S)-1-cycloheptyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide
CID 142367993
[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-[6-[1-(methylamino)ethyl]piperidin-2-yl]methanone
CID 67175612
(2S)-N-[(1S)-2-[(2S)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 11684438
N-[2-[2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 73061087
(2S)-N-[1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(dimethylamino)propanamide
CID 153380081
cyclohexane;ethene;2-(methylamino)-N-[3-[2-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]but-3-en-2-yl]acetamide
CID 155726247
4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 91269188
N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-5-methyl-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 71133726
N-[1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-5-methyl-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 138690841
N-[3-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenyl]-4-oxoazetidine-2-carboxamide
CID 76802605
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(1H-indole-2-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 24857348

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 71141527) is (2S)-N-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)NCC(=O)N1CCCC1c1nc(C(=O)c2ccc(F)cc2)cs1.
What is the InChIKey of (2S)-N-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is RLJOLAVTPNHKHO-HKALDPMFSA-N. The full InChI is InChI=1S/C20H23FN4O3S/c1-12(22-2)19(28)23-10-17(26)25-9-3-4-16(25)20-24-15(11-29-20)18(27)13-5-7-14(21)8-6-13/h5-8,11-12,16,22H,3-4,9-10H2,1-2H3,(H,23,28)/t12-,16?/m0/s1.
What are the key properties of (2S)-N-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 418.49 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 71141527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).