5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2,6-difluorophenyl]-N-(1,3-thiazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide

C19H22F4N6O5S — CID 143551849

IUPAC5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2,6-difluorophenyl]-N-(1,3-thiazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide
SMILESO=C(NC[C@H](O)CN(O)c1cc(F)c(N2CCON(C(=O)Nc3nccs3)CC2)c(F)c1)C(F)F
InChIInChI=1S/C19H22F4N6O5S/c20-13-7-11(28(33)10-12(30)9-25-17(31)16(22)23)8-14(21)15(13)27-2-3-29(34-5-4-27)19(32)26-18-24-1-6-35-18/h1,6-8,12,16,30,33H,2-5,9-10H2,(H,25,31)(H,24,26,32)/t12-/m0/s1
InChIKeyPXNPYDBABJTQLK-LBPRGKRZSA-N
MW522.48 g/mol
LogP1.64
Rot. Bonds8

About 5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2,6-difluorophenyl]-N-(1,3-thiazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide

5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2,6-difluorophenyl]-N-(1,3-thiazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide (PubChem CID 143551849) has the molecular formula C19H22F4N6O5S and a molecular weight of 522.48 g/mol. Its IUPAC name is 5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2,6-difluorophenyl]-N-(1,3-thiazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide.

Molecular Properties

Compound Name5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2,6-difluorophenyl]-N-(1,3-thiazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide
PubChem CID143551849
Molecular FormulaC19H22F4N6O5S
Molecular Weight522.48 g/mol
Exact Mass522.13
IUPAC Name5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2,6-difluorophenyl]-N-(1,3-thiazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide
SMILESO=C(NC[C@H](O)CN(O)c1cc(F)c(N2CCON(C(=O)Nc3nccs3)CC2)c(F)c1)C(F)F
InChIInChI=1S/C19H22F4N6O5S/c20-13-7-11(28(33)10-12(30)9-25-17(31)16(22)23)8-14(21)15(13)27-2-3-29(34-5-4-27)19(32)26-18-24-1-6-35-18/h1,6-8,12,16,30,33H,2-5,9-10H2,(H,25,31)(H,24,26,32)/t12-/m0/s1
InChIKeyPXNPYDBABJTQLK-LBPRGKRZSA-N
XLogP1.64
TPSA130.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2,6-difluorophenyl]-N-(1,3-thiazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide?
The IUPAC name of 5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2,6-difluorophenyl]-N-(1,3-thiazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide (CID 143551849) is 5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2,6-difluorophenyl]-N-(1,3-thiazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide.
What is the SMILES notation for 5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2,6-difluorophenyl]-N-(1,3-thiazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide?
The canonical SMILES for 5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2,6-difluorophenyl]-N-(1,3-thiazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide is O=C(NC[C@H](O)CN(O)c1cc(F)c(N2CCON(C(=O)Nc3nccs3)CC2)c(F)c1)C(F)F.
What is the InChIKey of 5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2,6-difluorophenyl]-N-(1,3-thiazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide?
The InChIKey is PXNPYDBABJTQLK-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22F4N6O5S/c20-13-7-11(28(33)10-12(30)9-25-17(31)16(22)23)8-14(21)15(13)27-2-3-29(34-5-4-27)19(32)26-18-24-1-6-35-18/h1,6-8,12,16,30,33H,2-5,9-10H2,(H,25,31)(H,24,26,32)/t12-/m0/s1.
What are the key properties of 5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2,6-difluorophenyl]-N-(1,3-thiazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide?
5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2,6-difluorophenyl]-N-(1,3-thiazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide has a molecular weight of 522.48 g/mol, XLogP of 1.64, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2,6-difluorophenyl]-N-(1,3-thiazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide is sourced from PubChem (CID 143551849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).