1-fluorocyclopropane-1-carboxamide;formamide;N'-hydrazinyl-3-[3-[1-[2-[1-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one

C54H74FN11O7S — CID 176699984

IUPAC1-fluorocyclopropane-1-carboxamide;formamide;N'-hydrazinyl-3-[3-[1-[2-[1-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(O)C1.Cc1ncsc1-c1ccc(CCC(=O)N2CCC(CCN3CCC(Oc4cccc(-c5onc6ccc(/C(N)=N/NN)cc56)c4)CC3)CC2)cc1.NC(=O)C1(F)CC1.NC=O
InChIInChI=1S/C39H46N8O3S.C10H19NO2.C4H6FNO.CH3NO/c1-26-38(51-25-42-26)29-8-5-27(6-9-29)7-12-36(48)47-21-14-28(15-22-47)13-18-46-19-16-32(17-20-46)49-33-4-2-3-30(23-33)37-34-24-31(39(40)43-45-41)10-11-35(34)44-50-37;1-10(2,3)6-9(13)11-5-4-8(12)7-11;5-4(1-2-4)3(6)7;2-1-3/h2-6,8-11,23-25,28,32,45H,7,12-22,41H2,1H3,(H2,40,43);8,12H,4-7H2,1-3H3;1-2H2,(H2,6,7);1H,(H2,2,3)
InChIKeyRBSKRHZMYDCMCL-UHFFFAOYSA-N
MW1040.32 g/mol
LogP6.21
Rot. Bonds14

About 1-fluorocyclopropane-1-carboxamide;formamide;N'-hydrazinyl-3-[3-[1-[2-[1-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one

1-fluorocyclopropane-1-carboxamide;formamide;N'-hydrazinyl-3-[3-[1-[2-[1-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one (PubChem CID 176699984) has the molecular formula C54H74FN11O7S and a molecular weight of 1040.32 g/mol. Its IUPAC name is 1-fluorocyclopropane-1-carboxamide;formamide;N'-hydrazinyl-3-[3-[1-[2-[1-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-fluorocyclopropane-1-carboxamide;formamide;N'-hydrazinyl-3-[3-[1-[2-[1-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
PubChem CID176699984
Molecular FormulaC54H74FN11O7S
Molecular Weight1040.32 g/mol
Exact Mass1039.55
IUPAC Name1-fluorocyclopropane-1-carboxamide;formamide;N'-hydrazinyl-3-[3-[1-[2-[1-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(O)C1.Cc1ncsc1-c1ccc(CCC(=O)N2CCC(CCN3CCC(Oc4cccc(-c5onc6ccc(/C(N)=N/NN)cc56)c4)CC3)CC2)cc1.NC(=O)C1(F)CC1.NC=O
InChIInChI=1S/C39H46N8O3S.C10H19NO2.C4H6FNO.CH3NO/c1-26-38(51-25-42-26)29-8-5-27(6-9-29)7-12-36(48)47-21-14-28(15-22-47)13-18-46-19-16-32(17-20-46)49-33-4-2-3-30(23-33)37-34-24-31(39(40)43-45-41)10-11-35(34)44-50-37;1-10(2,3)6-9(13)11-5-4-8(12)7-11;5-4(1-2-4)3(6)7;2-1-3/h2-6,8-11,23-25,28,32,45H,7,12-22,41H2,1H3,(H2,40,43);8,12H,4-7H2,1-3H3;1-2H2,(H2,6,7);1H,(H2,2,3)
InChIKeyRBSKRHZMYDCMCL-UHFFFAOYSA-N
XLogP6.21
TPSA274.85 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001040.32
LogP ≤ 56.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-fluorocyclopropane-1-carboxamide;formamide;N'-hydrazinyl-3-[3-[1-[2-[1-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one with MolForge

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Related Compounds

1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;3-[2-[4-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]ethoxy]propanamide
CID 176700052
N'-amino-3-[3-[1-[2-[2-(3-oxopropoxy)ethoxy]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;N,3,3-trimethylbutan-2-amine
CID 176700130
butanamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 155706714
N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide
CID 169143904
2-[5-fluoro-6-[3-[[4-[[4-[3-[5-[(Z)-N'-hydrazinylcarbamimidoyl]-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methylhex-5-enamide
CID 176700119
1-[3,3-dimethyl-2-[3-[2-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 176700157
1-(3-hydroxypyrrolidin-1-yl)-3-methyl-3-sulfanylbutan-1-one;N-methylacetamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 170568688
2-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[5-[(Z)-1-aminoprop-1-en-2-yl]-2-chlorophenyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetamide;ethane;formic acid;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]formamide
CID 171639147
5-(4-butylphenyl)-4-methyl-1,3-thiazole;3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;ethene
CID 176925675
ethane;1-(3-hydroxypyrrolidin-1-yl)propan-1-one;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 154679019
ethane;2-(ethylamino)-1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 166540468
2-amino-1-(3-hydroxypyrrolidin-1-yl)ethanone;ethane;methane;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propanoic acid
CID 178099760

Frequently Asked Questions

What is the IUPAC name of 1-fluorocyclopropane-1-carboxamide;formamide;N'-hydrazinyl-3-[3-[1-[2-[1-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-fluorocyclopropane-1-carboxamide;formamide;N'-hydrazinyl-3-[3-[1-[2-[1-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one (CID 176699984) is 1-fluorocyclopropane-1-carboxamide;formamide;N'-hydrazinyl-3-[3-[1-[2-[1-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-fluorocyclopropane-1-carboxamide;formamide;N'-hydrazinyl-3-[3-[1-[2-[1-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-fluorocyclopropane-1-carboxamide;formamide;N'-hydrazinyl-3-[3-[1-[2-[1-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCC(O)C1.Cc1ncsc1-c1ccc(CCC(=O)N2CCC(CCN3CCC(Oc4cccc(-c5onc6ccc(/C(N)=N/NN)cc56)c4)CC3)CC2)cc1.NC(=O)C1(F)CC1.NC=O.
What is the InChIKey of 1-fluorocyclopropane-1-carboxamide;formamide;N'-hydrazinyl-3-[3-[1-[2-[1-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one?
The InChIKey is RBSKRHZMYDCMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N8O3S.C10H19NO2.C4H6FNO.CH3NO/c1-26-38(51-25-42-26)29-8-5-27(6-9-29)7-12-36(48)47-21-14-28(15-22-47)13-18-46-19-16-32(17-20-46)49-33-4-2-3-30(23-33)37-34-24-31(39(40)43-45-41)10-11-35(34)44-50-37;1-10(2,3)6-9(13)11-5-4-8(12)7-11;5-4(1-2-4)3(6)7;2-1-3/h2-6,8-11,23-25,28,32,45H,7,12-22,41H2,1H3,(H2,40,43);8,12H,4-7H2,1-3H3;1-2H2,(H2,6,7);1H,(H2,2,3).
What are the key properties of 1-fluorocyclopropane-1-carboxamide;formamide;N'-hydrazinyl-3-[3-[1-[2-[1-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one?
1-fluorocyclopropane-1-carboxamide;formamide;N'-hydrazinyl-3-[3-[1-[2-[1-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one has a molecular weight of 1040.32 g/mol, XLogP of 6.21, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorocyclopropane-1-carboxamide;formamide;N'-hydrazinyl-3-[3-[1-[2-[1-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 176699984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).