1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide

C23H21N5O5S2 — CID 154669340

IUPAC1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
SMILESCS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(OCc4ccncc4)c3)cs2)c1
InChIInChI=1S/C23H21N5O5S2/c1-35(31,32)28-10-7-18(13-28)22(30)25-12-21(29)27-23-26-20(15-34-23)17-3-2-4-19(11-17)33-14-16-5-8-24-9-6-16/h2-11,13,15H,12,14H2,1H3,(H,25,30)(H,26,27,29)
InChIKeyNKFFXXUUDKPNGR-UHFFFAOYSA-N
MW511.59 g/mol
LogP2.76
Rot. Bonds9

About 1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide

1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide (PubChem CID 154669340) has the molecular formula C23H21N5O5S2 and a molecular weight of 511.59 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
PubChem CID154669340
Molecular FormulaC23H21N5O5S2
Molecular Weight511.59 g/mol
Exact Mass511.10
IUPAC Name1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
SMILESCS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(OCc4ccncc4)c3)cs2)c1
InChIInChI=1S/C23H21N5O5S2/c1-35(31,32)28-10-7-18(13-28)22(30)25-12-21(29)27-23-26-20(15-34-23)17-3-2-4-19(11-17)33-14-16-5-8-24-9-6-16/h2-11,13,15H,12,14H2,1H3,(H,25,30)(H,26,27,29)
InChIKeyNKFFXXUUDKPNGR-UHFFFAOYSA-N
XLogP2.76
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
CID 154668020
N-[2-[[4-[3-(4-hydroxyoxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
CID 154669859
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-[(3S)-3-(methoxymethyl)piperidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
CID 154667879
[(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-(2-aminoethyl)-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
CID 154669257
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-tert-butyl-N-[2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide
CID 154668412
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-[4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
CID 154667613
N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 155037029

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide (CID 154669340) is 1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide is CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(OCc4ccncc4)c3)cs2)c1.
What is the InChIKey of 1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide?
The InChIKey is NKFFXXUUDKPNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5S2/c1-35(31,32)28-10-7-18(13-28)22(30)25-12-21(29)27-23-26-20(15-34-23)17-3-2-4-19(11-17)33-14-16-5-8-24-9-6-16/h2-11,13,15H,12,14H2,1H3,(H,25,30)(H,26,27,29).
What are the key properties of 1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide?
1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide has a molecular weight of 511.59 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide is sourced from PubChem (CID 154669340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).