N-[2-[[4-[3-(3-hydroxypiperidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide

C22H25N5O3S — CID 154668876

IUPACN-[2-[[4-[3-(3-hydroxypiperidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
SMILESCn1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(N4CCCC(O)C4)c3)cs2)c1
InChIInChI=1S/C22H25N5O3S/c1-26-9-7-16(12-26)21(30)23-11-20(29)25-22-24-19(14-31-22)15-4-2-5-17(10-15)27-8-3-6-18(28)13-27/h2,4-5,7,9-10,12,14,18,28H,3,6,8,11,13H2,1H3,(H,23,30)(H,24,25,29)
InChIKeyOQWRQCHWRSBJOA-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.48
Rot. Bonds6

About N-[2-[[4-[3-(3-hydroxypiperidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide

N-[2-[[4-[3-(3-hydroxypiperidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide (PubChem CID 154668876) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[2-[[4-[3-(3-hydroxypiperidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[3-(3-hydroxypiperidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
PubChem CID154668876
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN-[2-[[4-[3-(3-hydroxypiperidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
SMILESCn1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(N4CCCC(O)C4)c3)cs2)c1
InChIInChI=1S/C22H25N5O3S/c1-26-9-7-16(12-26)21(30)23-11-20(29)25-22-24-19(14-31-22)15-4-2-5-17(10-15)27-8-3-6-18(28)13-27/h2,4-5,7,9-10,12,14,18,28H,3,6,8,11,13H2,1H3,(H,23,30)(H,24,25,29)
InChIKeyOQWRQCHWRSBJOA-UHFFFAOYSA-N
XLogP2.48
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[[4-[3-(4-hydroxy-3-methylpiperidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 154668263
N-[2-[[4-[3-[(3S)-3-(methoxymethyl)piperidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
CID 154667879
N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 155037029
1-methyl-N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]pyrrole-3-carboxamide
CID 154667811
N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 155037500
[(3R,4R)-3-methyl-1-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]piperidin-4-yl] acetate
CID 155026555
1-methyl-N-[2-oxo-2-[[4-[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
CID 154668170
N-[2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfanylpyrrole-3-carboxamide
CID 154668121
N-[2-[[4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 154667679
2-amino-N-[4-[3-[3-(methoxymethyl)piperidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide
CID 155026656
N-[2-[[4-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide
CID 154666839
N-[2-[[4-[3-[(E,4Z)-4-[(E)-1-(azetidin-1-yl)but-1-enyl]iminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 154668448

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-(3-hydroxypiperidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide?
The IUPAC name of N-[2-[[4-[3-(3-hydroxypiperidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide (CID 154668876) is N-[2-[[4-[3-(3-hydroxypiperidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide.
What is the SMILES notation for N-[2-[[4-[3-(3-hydroxypiperidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide?
The canonical SMILES for N-[2-[[4-[3-(3-hydroxypiperidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide is Cn1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(N4CCCC(O)C4)c3)cs2)c1.
What is the InChIKey of N-[2-[[4-[3-(3-hydroxypiperidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide?
The InChIKey is OQWRQCHWRSBJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-26-9-7-16(12-26)21(30)23-11-20(29)25-22-24-19(14-31-22)15-4-2-5-17(10-15)27-8-3-6-18(28)13-27/h2,4-5,7,9-10,12,14,18,28H,3,6,8,11,13H2,1H3,(H,23,30)(H,24,25,29).
What are the key properties of N-[2-[[4-[3-(3-hydroxypiperidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide?
N-[2-[[4-[3-(3-hydroxypiperidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[3-(3-hydroxypiperidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 154668876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).