N-[(2R)-1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide

C24H25FN4O3S — CID 144900945

IUPACN-[(2R)-1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESO=C(N[C@H](Cc1ccc(O)cc1)C(=O)Nc1cc(F)ccc1N1CCNCC1)c1cccs1
InChIInChI=1S/C24H25FN4O3S/c25-17-5-8-21(29-11-9-26-10-12-29)19(15-17)27-23(31)20(14-16-3-6-18(30)7-4-16)28-24(32)22-2-1-13-33-22/h1-8,13,15,20,26,30H,9-12,14H2,(H,27,31)(H,28,32)/t20-/m1/s1
InChIKeyKKNSDPCMSYTYCO-HXUWFJFHSA-N
MW468.55 g/mol
LogP2.98
Rot. Bonds7

About N-[(2R)-1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide

N-[(2R)-1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 144900945) has the molecular formula C24H25FN4O3S and a molecular weight of 468.55 g/mol. Its IUPAC name is N-[(2R)-1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID144900945
Molecular FormulaC24H25FN4O3S
Molecular Weight468.55 g/mol
Exact Mass468.16
IUPAC NameN-[(2R)-1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESO=C(N[C@H](Cc1ccc(O)cc1)C(=O)Nc1cc(F)ccc1N1CCNCC1)c1cccs1
InChIInChI=1S/C24H25FN4O3S/c25-17-5-8-21(29-11-9-26-10-12-29)19(15-17)27-23(31)20(14-16-3-6-18(30)7-4-16)28-24(32)22-2-1-13-33-22/h1-8,13,15,20,26,30H,9-12,14H2,(H,27,31)(H,28,32)/t20-/m1/s1
InChIKeyKKNSDPCMSYTYCO-HXUWFJFHSA-N
XLogP2.98
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 118296484
ethane;N-[1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 144901009
N-[1-(5-fluoro-2-morpholin-4-ylanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 118296373
N-[1-(4-chloro-2-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 55345705
N-[1-[2-(3,5-dimethylpiperazin-1-yl)-5-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide
CID 118296383
2-bromo-N-[1-(5-fluoro-2-piperazin-1-ylanilino)-1-oxopropan-2-yl]benzamide
CID 134351187
N-[1-(5-fluoro-2-methylanilino)-1-oxo-4-phenylbutan-2-yl]thiophene-2-carboxamide;molecular hydrogen
CID 144900959
N-[1-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 112763178
N-[1-(2,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51195159
2-fluoro-N-[1-[5-fluoro-2-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]anilino]-1-oxopropan-2-yl]benzamide
CID 156551079
2-(carbamoylamino)-N-(2,4-difluorophenyl)-3-phenylpropanamide
CID 18160928
N-[1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 42933399

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(2R)-1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 144900945) is N-[(2R)-1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2R)-1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide is O=C(N[C@H](Cc1ccc(O)cc1)C(=O)Nc1cc(F)ccc1N1CCNCC1)c1cccs1.
What is the InChIKey of N-[(2R)-1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is KKNSDPCMSYTYCO-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H25FN4O3S/c25-17-5-8-21(29-11-9-26-10-12-29)19(15-17)27-23(31)20(14-16-3-6-18(30)7-4-16)28-24(32)22-2-1-13-33-22/h1-8,13,15,20,26,30H,9-12,14H2,(H,27,31)(H,28,32)/t20-/m1/s1.
What are the key properties of N-[(2R)-1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide?
N-[(2R)-1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 468.55 g/mol, XLogP of 2.98, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(5-fluoro-2-piperazin-1-ylanilino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 144900945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).