N-[2-[[4-[3-[(3S)-3-(methoxymethyl)piperidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide

C24H29N5O5S2 — CID 154667879

IUPACN-[2-[[4-[3-[(3S)-3-(methoxymethyl)piperidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
SMILESCOC[C@H]1CCCN(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(S(C)(=O)=O)c4)n3)c2)C1
InChIInChI=1S/C24H29N5O5S2/c1-34-15-17-5-4-9-28(13-17)20-7-3-6-18(11-20)21-16-35-24(26-21)27-22(30)12-25-23(31)19-8-10-29(14-19)36(2,32)33/h3,6-8,10-11,14,16-17H,4-5,9,12-13,15H2,1-2H3,(H,25,31)(H,26,27,30)/t17-/m0/s1
InChIKeyYFUZCWZERXGSJC-KRWDZBQOSA-N
MW531.66 g/mol
LogP2.65
Rot. Bonds9

About N-[2-[[4-[3-[(3S)-3-(methoxymethyl)piperidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide

N-[2-[[4-[3-[(3S)-3-(methoxymethyl)piperidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide (PubChem CID 154667879) has the molecular formula C24H29N5O5S2 and a molecular weight of 531.66 g/mol. Its IUPAC name is N-[2-[[4-[3-[(3S)-3-(methoxymethyl)piperidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[3-[(3S)-3-(methoxymethyl)piperidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
PubChem CID154667879
Molecular FormulaC24H29N5O5S2
Molecular Weight531.66 g/mol
Exact Mass531.16
IUPAC NameN-[2-[[4-[3-[(3S)-3-(methoxymethyl)piperidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
SMILESCOC[C@H]1CCCN(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(S(C)(=O)=O)c4)n3)c2)C1
InChIInChI=1S/C24H29N5O5S2/c1-34-15-17-5-4-9-28(13-17)20-7-3-6-18(11-20)21-16-35-24(26-21)27-22(30)12-25-23(31)19-8-10-29(14-19)36(2,32)33/h3,6-8,10-11,14,16-17H,4-5,9,12-13,15H2,1-2H3,(H,25,31)(H,26,27,30)/t17-/m0/s1
InChIKeyYFUZCWZERXGSJC-KRWDZBQOSA-N
XLogP2.65
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.66
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(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
N-[2-[[4-[3-(3-hydroxypiperidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 154668876
2-amino-N-[4-[3-[3-(methoxymethyl)piperidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide
CID 155026656
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-[2-(3-methoxyoxetan-3-yl)ethynyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
CID 175192415
N-[2-[[4-[3-(4-hydroxyoxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
CID 154669859
1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
CID 154669340
tert-butyl 2-[3-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]pyrazol-1-yl]acetate
CID 156820164
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-[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
CID 154668170
N-[2-[[4-[3-(3-chloro-6-methyl-2-pyridinyl)-4-methylphenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
CID 154668150
1-methyl-N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]pyrrole-3-carboxamide
CID 154667811

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-[(3S)-3-(methoxymethyl)piperidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide?
The IUPAC name of 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) is N-[2-[[4-[3-[(3S)-3-(methoxymethyl)piperidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide.
What is the SMILES notation for N-[2-[[4-[3-[(3S)-3-(methoxymethyl)piperidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide?
The canonical SMILES for N-[2-[[4-[3-[(3S)-3-(methoxymethyl)piperidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide is COC[C@H]1CCCN(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(S(C)(=O)=O)c4)n3)c2)C1.
What is the InChIKey of N-[2-[[4-[3-[(3S)-3-(methoxymethyl)piperidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide?
The InChIKey is YFUZCWZERXGSJC-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H29N5O5S2/c1-34-15-17-5-4-9-28(13-17)20-7-3-6-18(11-20)21-16-35-24(26-21)27-22(30)12-25-23(31)19-8-10-29(14-19)36(2,32)33/h3,6-8,10-11,14,16-17H,4-5,9,12-13,15H2,1-2H3,(H,25,31)(H,26,27,30)/t17-/m0/s1.
What are the key properties of N-[2-[[4-[3-[(3S)-3-(methoxymethyl)piperidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide?
N-[2-[[4-[3-[(3S)-3-(methoxymethyl)piperidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide has a molecular weight of 531.66 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[3-[(3S)-3-(methoxymethyl)piperidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide is sourced from PubChem (CID 154667879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).