N-[3-fluoro-4-[2-[4-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide

C34H31FN6O3S — CID 16717966

IUPACN-[3-fluoro-4-[2-[4-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCNCC5)cc4)sc23)c(F)c1)N1CCN(c2ccccc2)C1=O
InChIInChI=1S/C34H31FN6O3S/c35-27-20-25(38-33(42)41-19-18-40(34(41)43)26-4-2-1-3-5-26)10-11-29(27)44-30-12-13-37-28-21-31(45-32(28)30)24-8-6-23(7-9-24)22-39-16-14-36-15-17-39/h1-13,20-21,36H,14-19,22H2,(H,38,42)
InChIKeyKPPTZOUOPSHOGH-UHFFFAOYSA-N
MW622.73 g/mol
LogP6.77
Rot. Bonds7

About N-[3-fluoro-4-[2-[4-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide

N-[3-fluoro-4-[2-[4-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide (PubChem CID 16717966) has the molecular formula C34H31FN6O3S and a molecular weight of 622.73 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-[4-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[2-[4-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide
PubChem CID16717966
Molecular FormulaC34H31FN6O3S
Molecular Weight622.73 g/mol
Exact Mass622.22
IUPAC NameN-[3-fluoro-4-[2-[4-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCNCC5)cc4)sc23)c(F)c1)N1CCN(c2ccccc2)C1=O
InChIInChI=1S/C34H31FN6O3S/c35-27-20-25(38-33(42)41-19-18-40(34(41)43)26-4-2-1-3-5-26)10-11-29(27)44-30-12-13-37-28-21-31(45-32(28)30)24-8-6-23(7-9-24)22-39-16-14-36-15-17-39/h1-13,20-21,36H,14-19,22H2,(H,38,42)
InChIKeyKPPTZOUOPSHOGH-UHFFFAOYSA-N
XLogP6.77
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.73
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Glesatinib
CID 25181472
2-[4-(4-Methylpiperazin-1-ylmethyl)phenyl]-7-[(4-phenoxyphenyl)amino]thieno[3,2-b]pyridine-6-carbonitrile
CID 5330073
Thieno[3,2-b]pyridine-based inhibitor, 8d
CID 11533908
1-(4-(2-(Thiazol-2-yl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-3-(2-phenylacetyl)thiourea
CID 11598848
3-(3-Fluoro-4-{[2-(pyrrolidin-1-ylcarbonyl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 11671030
N-(4-(2-(1-ethyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-2-oxo-3-phenylimidazolidine-1-carboxamide
CID 16040363
3-(3-Fluoro-4-{[2-(pyridin-2-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 24901709
3-(3-Fluoro-4-{[2-(pyridin-3-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 24901710
3-(3-Fluoro-4-{[2-(thiophen-2-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 24901713
3-(3-fluoro-4-{[2-(1-methyl-1H-pyrrol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 24901714
3-[3-Fluoro-4-({2-[(4-methylpiperazin-1-yl)carbonyl]thieno[3,2-b]pyridin-7-yl}oxy)phenyl]-1-(2-phenylacetyl)thiourea
CID 24901703
2-phenyl-N-[(4-thieno[3,2-b]pyridin-7-yloxyphenyl)carbamoyl]acetamide
CID 11697050

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[2-[4-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide?
The IUPAC name of N-[3-fluoro-4-[2-[4-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide (CID 16717966) is N-[3-fluoro-4-[2-[4-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[2-[4-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[2-[4-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide is O=C(Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCNCC5)cc4)sc23)c(F)c1)N1CCN(c2ccccc2)C1=O.
What is the InChIKey of N-[3-fluoro-4-[2-[4-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide?
The InChIKey is KPPTZOUOPSHOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN6O3S/c35-27-20-25(38-33(42)41-19-18-40(34(41)43)26-4-2-1-3-5-26)10-11-29(27)44-30-12-13-37-28-21-31(45-32(28)30)24-8-6-23(7-9-24)22-39-16-14-36-15-17-39/h1-13,20-21,36H,14-19,22H2,(H,38,42).
What are the key properties of N-[3-fluoro-4-[2-[4-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide?
N-[3-fluoro-4-[2-[4-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide has a molecular weight of 622.73 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[2-[4-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide is sourced from PubChem (CID 16717966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).