N-[2-[[4-[3-(4-aminooxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1H-pyrrole-3-carboxamide

C21H23N5O3S — CID 154668230

IUPACN-[2-[[4-[3-(4-aminooxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1H-pyrrole-3-carboxamide
SMILESNC1(c2cccc(-c3csc(NC(=O)CNC(=O)c4cc[nH]c4)n3)c2)CCOCC1
InChIInChI=1S/C21H23N5O3S/c22-21(5-8-29-9-6-21)16-3-1-2-14(10-16)17-13-30-20(25-17)26-18(27)12-24-19(28)15-4-7-23-11-15/h1-4,7,10-11,13,23H,5-6,8-9,12,22H2,(H,24,28)(H,25,26,27)
InChIKeyWQFVOYOCGIURNZ-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.47
Rot. Bonds6

About N-[2-[[4-[3-(4-aminooxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1H-pyrrole-3-carboxamide

N-[2-[[4-[3-(4-aminooxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1H-pyrrole-3-carboxamide (PubChem CID 154668230) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[2-[[4-[3-(4-aminooxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[3-(4-aminooxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1H-pyrrole-3-carboxamide
PubChem CID154668230
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC NameN-[2-[[4-[3-(4-aminooxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1H-pyrrole-3-carboxamide
SMILESNC1(c2cccc(-c3csc(NC(=O)CNC(=O)c4cc[nH]c4)n3)c2)CCOCC1
InChIInChI=1S/C21H23N5O3S/c22-21(5-8-29-9-6-21)16-3-1-2-14(10-16)17-13-30-20(25-17)26-18(27)12-24-19(28)15-4-7-23-11-15/h1-4,7,10-11,13,23H,5-6,8-9,12,22H2,(H,24,28)(H,25,26,27)
InChIKeyWQFVOYOCGIURNZ-UHFFFAOYSA-N
XLogP2.47
TPSA122.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[[4-[3-(4-hydroxyoxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
CID 154669859
1,1-difluoro-2-methylcyclopropane;2-methylhexane;N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1H-pyrrole-3-carboxamide
CID 154668560
4-fluoro-N-[2-[[4-(3-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 36539746
N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 155037029
3-methyl-N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]benzamide
CID 18267450
N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 155037500
1-methyl-N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]pyrrole-3-carboxamide
CID 154667811
N-[2-[[4-(2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-fluorobenzamide
CID 112805403
N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]-3-trimethylsilylbenzamide
CID 166521641
N-[2-[[4-[3-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 175371472
N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1H-indazole-5-carboxamide
CID 153333092
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-(4-aminooxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[2-[[4-[3-(4-aminooxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1H-pyrrole-3-carboxamide (CID 154668230) is N-[2-[[4-[3-(4-aminooxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-[[4-[3-(4-aminooxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[2-[[4-[3-(4-aminooxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1H-pyrrole-3-carboxamide is NC1(c2cccc(-c3csc(NC(=O)CNC(=O)c4cc[nH]c4)n3)c2)CCOCC1.
What is the InChIKey of N-[2-[[4-[3-(4-aminooxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1H-pyrrole-3-carboxamide?
The InChIKey is WQFVOYOCGIURNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c22-21(5-8-29-9-6-21)16-3-1-2-14(10-16)17-13-30-20(25-17)26-18(27)12-24-19(28)15-4-7-23-11-15/h1-4,7,10-11,13,23H,5-6,8-9,12,22H2,(H,24,28)(H,25,26,27).
What are the key properties of N-[2-[[4-[3-(4-aminooxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1H-pyrrole-3-carboxamide?
N-[2-[[4-[3-(4-aminooxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1H-pyrrole-3-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 2.47, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[3-(4-aminooxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 154668230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).