[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-[6-[1-(methylamino)ethyl]piperidin-2-yl]methanone

C23H29FN4O2S — CID 67175612

IUPAC[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-[6-[1-(methylamino)ethyl]piperidin-2-yl]methanone
SMILESCNC(C)C1CCCC(C(=O)N2CCCC2c2nc(C(=O)c3ccc(F)cc3)cs2)N1
InChIInChI=1S/C23H29FN4O2S/c1-14(25-2)17-5-3-6-18(26-17)23(30)28-12-4-7-20(28)22-27-19(13-31-22)21(29)15-8-10-16(24)11-9-15/h8-11,13-14,17-18,20,25-26H,3-7,12H2,1-2H3
InChIKeyWTYKXGZXQXVZAX-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.30
Rot. Bonds6

About [2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-[6-[1-(methylamino)ethyl]piperidin-2-yl]methanone

[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-[6-[1-(methylamino)ethyl]piperidin-2-yl]methanone (PubChem CID 67175612) has the molecular formula C23H29FN4O2S and a molecular weight of 444.58 g/mol. Its IUPAC name is [2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-[6-[1-(methylamino)ethyl]piperidin-2-yl]methanone.

Molecular Properties

Compound Name[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-[6-[1-(methylamino)ethyl]piperidin-2-yl]methanone
PubChem CID67175612
Molecular FormulaC23H29FN4O2S
Molecular Weight444.58 g/mol
Exact Mass444.20
IUPAC Name[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-[6-[1-(methylamino)ethyl]piperidin-2-yl]methanone
SMILESCNC(C)C1CCCC(C(=O)N2CCCC2c2nc(C(=O)c3ccc(F)cc3)cs2)N1
InChIInChI=1S/C23H29FN4O2S/c1-14(25-2)17-5-3-6-18(26-17)23(30)28-12-4-7-20(28)22-27-19(13-31-22)21(29)15-8-10-16(24)11-9-15/h8-11,13-14,17-18,20,25-26H,3-7,12H2,1-2H3
InChIKeyWTYKXGZXQXVZAX-UHFFFAOYSA-N
XLogP3.30
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 71141527
(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
(2S)-N-[1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(dimethylamino)propanamide
CID 153380081
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
(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
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
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
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-[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
tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 88562839

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-[6-[1-(methylamino)ethyl]piperidin-2-yl]methanone?
The IUPAC name of [2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-[6-[1-(methylamino)ethyl]piperidin-2-yl]methanone (CID 67175612) is [2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-[6-[1-(methylamino)ethyl]piperidin-2-yl]methanone.
What is the SMILES notation for [2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-[6-[1-(methylamino)ethyl]piperidin-2-yl]methanone?
The canonical SMILES for [2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-[6-[1-(methylamino)ethyl]piperidin-2-yl]methanone is CNC(C)C1CCCC(C(=O)N2CCCC2c2nc(C(=O)c3ccc(F)cc3)cs2)N1.
What is the InChIKey of [2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-[6-[1-(methylamino)ethyl]piperidin-2-yl]methanone?
The InChIKey is WTYKXGZXQXVZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2S/c1-14(25-2)17-5-3-6-18(26-17)23(30)28-12-4-7-20(28)22-27-19(13-31-22)21(29)15-8-10-16(24)11-9-15/h8-11,13-14,17-18,20,25-26H,3-7,12H2,1-2H3.
What are the key properties of [2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-[6-[1-(methylamino)ethyl]piperidin-2-yl]methanone?
[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-[6-[1-(methylamino)ethyl]piperidin-2-yl]methanone has a molecular weight of 444.58 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-[6-[1-(methylamino)ethyl]piperidin-2-yl]methanone is sourced from PubChem (CID 67175612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).