1-methyl-N-[2-oxo-2-[[4-[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide

C22H24N4O4S — CID 154668170

IUPAC1-methyl-N-[2-oxo-2-[[4-[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
SMILESCn1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(OC[C@H]4CCOC4)c3)cs2)c1
InChIInChI=1S/C22H24N4O4S/c1-26-7-5-17(11-26)21(28)23-10-20(27)25-22-24-19(14-31-22)16-3-2-4-18(9-16)30-13-15-6-8-29-12-15/h2-5,7,9,11,14-15H,6,8,10,12-13H2,1H3,(H,23,28)(H,24,25,27)/t15-/m0/s1
InChIKeyVNEUXCPKLFAHRU-HNNXBMFYSA-N
MW440.53 g/mol
LogP2.93
Rot. Bonds8

About 1-methyl-N-[2-oxo-2-[[4-[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide

1-methyl-N-[2-oxo-2-[[4-[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide (PubChem CID 154668170) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 1-methyl-N-[2-oxo-2-[[4-[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[2-oxo-2-[[4-[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
PubChem CID154668170
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name1-methyl-N-[2-oxo-2-[[4-[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
SMILESCn1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(OC[C@H]4CCOC4)c3)cs2)c1
InChIInChI=1S/C22H24N4O4S/c1-26-7-5-17(11-26)21(28)23-10-20(27)25-22-24-19(14-31-22)16-3-2-4-18(9-16)30-13-15-6-8-29-12-15/h2-5,7,9,11,14-15H,6,8,10,12-13H2,1H3,(H,23,28)(H,24,25,27)/t15-/m0/s1
InChIKeyVNEUXCPKLFAHRU-HNNXBMFYSA-N
XLogP2.93
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-N-[4-[3-(oxolan-3-ylmethoxy)phenyl]-1,3-thiazol-2-yl]acetamide
CID 154668811
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
1-(cyclopropylidene-methyl-oxo-λ6-sulfanyl)-N-[2-oxo-3-[4-[3-[[(3R)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]propyl]pyrrole-3-carboxamide
CID 154668167
3-ethyloxetane;N-[2-[[4-[3-[(E)-hept-3-en-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide;propane
CID 154669946
N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 155037500
N-[2-[[4-[3-(3-hydroxypiperidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 154668876
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-cyclobutylidene-2-[[4-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-methylpyrrole-3-carboxamide;ethane
CID 154669914
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
ethane;3-(2-methylbutyl)oxetane;1-methyl-N-[2-[[4-(3-methyl-4-propylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide
CID 154669410
1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
CID 154669340

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-oxo-2-[[4-[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide?
The IUPAC name of 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) is 1-methyl-N-[2-oxo-2-[[4-[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[2-oxo-2-[[4-[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-methyl-N-[2-oxo-2-[[4-[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide is Cn1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(OC[C@H]4CCOC4)c3)cs2)c1.
What is the InChIKey of 1-methyl-N-[2-oxo-2-[[4-[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide?
The InChIKey is VNEUXCPKLFAHRU-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-26-7-5-17(11-26)21(28)23-10-20(27)25-22-24-19(14-31-22)16-3-2-4-18(9-16)30-13-15-6-8-29-12-15/h2-5,7,9,11,14-15H,6,8,10,12-13H2,1H3,(H,23,28)(H,24,25,27)/t15-/m0/s1.
What are the key properties of 1-methyl-N-[2-oxo-2-[[4-[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide?
1-methyl-N-[2-oxo-2-[[4-[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide has a molecular weight of 440.53 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-oxo-2-[[4-[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide is sourced from PubChem (CID 154668170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).