bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[[3-fluoro-4-[[2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide

C24H24FN5O4S — CID 87652161

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;N-[[3-fluoro-4-[[2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1ccc(Oc2ccnc(NC(=O)N(C)CCO)c2)c(F)c1.c1cc2cc-2c1
InChIInChI=1S/C18H20FN5O4S.C6H4/c1-11(26)21-17(29)22-12-3-4-15(14(19)9-12)28-13-5-6-20-16(10-13)23-18(27)24(2)7-8-25;1-2-5-4-6(5)3-1/h3-6,9-10,25H,7-8H2,1-2H3,(H,20,23,27)(H2,21,22,26,29);1-4H
InChIKeyOIHBVSRBYNCDAU-UHFFFAOYSA-N
MW497.55 g/mol
LogP3.97
Rot. Bonds6

About bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[[3-fluoro-4-[[2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide

bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[[3-fluoro-4-[[2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide (PubChem CID 87652161) has the molecular formula C24H24FN5O4S and a molecular weight of 497.55 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[[3-fluoro-4-[[2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;N-[[3-fluoro-4-[[2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide
PubChem CID87652161
Molecular FormulaC24H24FN5O4S
Molecular Weight497.55 g/mol
Exact Mass497.15
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;N-[[3-fluoro-4-[[2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1ccc(Oc2ccnc(NC(=O)N(C)CCO)c2)c(F)c1.c1cc2cc-2c1
InChIInChI=1S/C18H20FN5O4S.C6H4/c1-11(26)21-17(29)22-12-3-4-15(14(19)9-12)28-13-5-6-20-16(10-13)23-18(27)24(2)7-8-25;1-2-5-4-6(5)3-1/h3-6,9-10,25H,7-8H2,1-2H3,(H,20,23,27)(H2,21,22,26,29);1-4H
InChIKeyOIHBVSRBYNCDAU-UHFFFAOYSA-N
XLogP3.97
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[[3-fluoro-4-[[2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide with MolForge

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Related Compounds

N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide
CID 87651816
N-[[4-[[2-[[3-(diethylamino)propyl-methylcarbamoyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]acetamide
CID 23154356
N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide
CID 59011650
bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide
CID 23153233
3-[4-(4-amino-2-fluorophenoxy)-2-pyridinyl]-1,1-dimethylurea
CID 23153283
1-(cyclopropylmethyl)-N-[4-[[2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide
CID 155177374
N-[4-[2-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233803
N-[4-[2-fluoro-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233904
N-[4-[[2-[[ethyl(methyl)carbamoyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-4-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carboxamide
CID 123595848
N-[4-(3-fluorophenoxy)-2-pyridinyl]acetamide
CID 141205782
1-[4-(2-fluorophenoxy)-2-pyridinyl]-3-methylurea
CID 155512123
2-[[4-[7-[4-(acetylcarbamothioylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 87542297

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[[3-fluoro-4-[[2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[[3-fluoro-4-[[2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide (CID 87652161) is bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[[3-fluoro-4-[[2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[[3-fluoro-4-[[2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[[3-fluoro-4-[[2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide is CC(=O)NC(=S)Nc1ccc(Oc2ccnc(NC(=O)N(C)CCO)c2)c(F)c1.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[[3-fluoro-4-[[2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide?
The InChIKey is OIHBVSRBYNCDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O4S.C6H4/c1-11(26)21-17(29)22-12-3-4-15(14(19)9-12)28-13-5-6-20-16(10-13)23-18(27)24(2)7-8-25;1-2-5-4-6(5)3-1/h3-6,9-10,25H,7-8H2,1-2H3,(H,20,23,27)(H2,21,22,26,29);1-4H.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[[3-fluoro-4-[[2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide?
bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[[3-fluoro-4-[[2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide has a molecular weight of 497.55 g/mol, XLogP of 3.97, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[[3-fluoro-4-[[2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 87652161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).