[(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

C25H29N5O6S2 — CID 155026555

IUPAC[(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
SMILESCC(=O)O[C@@H]1CCN(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(S(C)(=O)=O)c4)n3)c2)C[C@H]1C
InChIInChI=1S/C25H29N5O6S2/c1-16-13-29(9-8-22(16)36-17(2)31)20-6-4-5-18(11-20)21-15-37-25(27-21)28-23(32)12-26-24(33)19-7-10-30(14-19)38(3,34)35/h4-7,10-11,14-16,22H,8-9,12-13H2,1-3H3,(H,26,33)(H,27,28,32)/t16-,22-/m1/s1
InChIKeyKHPQHLIRKLXJHX-OPAMFIHVSA-N
MW559.67 g/mol
LogP2.57
Rot. Bonds8

About [(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

[(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 (PubChem CID 155026555) has the molecular formula C25H29N5O6S2 and a molecular weight of 559.67 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155026555
Molecular FormulaC25H29N5O6S2
Molecular Weight559.67 g/mol
Exact Mass559.16
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1CCN(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(S(C)(=O)=O)c4)n3)c2)C[C@H]1C
InChIInChI=1S/C25H29N5O6S2/c1-16-13-29(9-8-22(16)36-17(2)31)20-6-4-5-18(11-20)21-15-37-25(27-21)28-23(32)12-26-24(33)19-7-10-30(14-19)38(3,34)35/h4-7,10-11,14-16,22H,8-9,12-13H2,1-3H3,(H,26,33)(H,27,28,32)/t16-,22-/m1/s1
InChIKeyKHPQHLIRKLXJHX-OPAMFIHVSA-N
XLogP2.57
TPSA139.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(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-(3-hydroxypiperidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 154668876
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-[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-(3-chloro-6-methyl-2-pyridinyl)-4-methylphenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
CID 154668150
N-[2-[[4-[6-(2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
CID 155026564
N-[2-[[4-[6-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
CID 155037565
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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1CCN(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(S(C)(=O)=O)c4)n3)c2)C[C@H]1C.
What is the InChIKey of [(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?
The InChIKey is KHPQHLIRKLXJHX-OPAMFIHVSA-N. The full InChI is InChI=1S/C25H29N5O6S2/c1-16-13-29(9-8-22(16)36-17(2)31)20-6-4-5-18(11-20)21-15-37-25(27-21)28-23(32)12-26-24(33)19-7-10-30(14-19)38(3,34)35/h4-7,10-11,14-16,22H,8-9,12-13H2,1-3H3,(H,26,33)(H,27,28,32)/t16-,22-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 559.67 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155026555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).