CID 170575117

C22H21B4N5O4 — CID 170575117

IUPAC—
SMILESNC(=O)c1nc(-c2cccc(-c3ccon3)c2)c2n1CCCC2.[B]C1([B])C(O)C(=O)N(C)C1([B])[B]
InChIInChI=1S/C17H16N4O2.C5H5B4NO2/c18-16(22)17-19-15(14-6-1-2-8-21(14)17)12-5-3-4-11(10-12)13-7-9-23-20-13;1-10-3(12)2(11)4(6,7)5(10,8)9/h3-5,7,9-10H,1-2,6,8H2,(H2,18,22);2,11H,1H3
InChIKeyRSYVYRHIHKIKTQ-UHFFFAOYSA-N
MW462.69 g/mol
LogP-0.10
Rot. Bonds3

About CID 170575117

CID 170575117 (PubChem CID 170575117) has the molecular formula C22H21B4N5O4 and a molecular weight of 462.69 g/mol.

Molecular Properties

Compound NameCID 170575117
PubChem CID170575117
Molecular FormulaC22H21B4N5O4
Molecular Weight462.69 g/mol
Exact Mass463.20
IUPAC Name—
SMILESNC(=O)c1nc(-c2cccc(-c3ccon3)c2)c2n1CCCC2.[B]C1([B])C(O)C(=O)N(C)C1([B])[B]
InChIInChI=1S/C17H16N4O2.C5H5B4NO2/c18-16(22)17-19-15(14-6-1-2-8-21(14)17)12-5-3-4-11(10-12)13-7-9-23-20-13;1-10-3(12)2(11)4(6,7)5(10,8)9/h3-5,7,9-10H,1-2,6,8H2,(H2,18,22);2,11H,1H3
InChIKeyRSYVYRHIHKIKTQ-UHFFFAOYSA-N
XLogP-0.10
TPSA127.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.69
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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5-amino-2-[3-(1,2-oxazol-3-yl)phenyl]-1,3-thiazole-4-carboxamide
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3-hydroxy-1-methylpyrrolidin-2-one;1-[3-(1,2-oxazol-3-yl)phenyl]pyrazole-3-carboxamide
CID 170575085
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,2-oxazole-3-carboxamide
CID 47074777
4-(3,3-difluoroazetidin-1-yl)-6-[3-(1,2-oxazol-3-yl)phenyl]pyridine-2-carboxamide
CID 170574598
carbamic acid;3-phenyl-1,2-oxazole
CID 175520433
sodium 2-[[3-(1,2-oxazol-3-yl)phenyl]carbamoyl]cyclopentane-1-carboxylate
CID 166257921
[4-hydroxy-4-(1-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl] 2,2,2-trifluoroacetate
CID 140548879
2-[3-(4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl)phenyl]benzamide
CID 69158957
6-[3-[5-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]-5-methylpyridine-2-carboxamide
CID 170575200
(2R,3R)-2-(1-methylimidazol-2-yl)-N-[3-(1,2-oxazol-3-yl)phenyl]oxolane-3-carboxamide
CID 136587113
N-[4-(1,2-oxazol-3-yl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide
CID 136566754

Frequently Asked Questions

What is the IUPAC name of CID 170575117?
The IUPAC name of CID 170575117 (CID 170575117) is not available.
What is the SMILES notation for CID 170575117?
The canonical SMILES for CID 170575117 is NC(=O)c1nc(-c2cccc(-c3ccon3)c2)c2n1CCCC2.[B]C1([B])C(O)C(=O)N(C)C1([B])[B].
What is the InChIKey of CID 170575117?
The InChIKey is RSYVYRHIHKIKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2.C5H5B4NO2/c18-16(22)17-19-15(14-6-1-2-8-21(14)17)12-5-3-4-11(10-12)13-7-9-23-20-13;1-10-3(12)2(11)4(6,7)5(10,8)9/h3-5,7,9-10H,1-2,6,8H2,(H2,18,22);2,11H,1H3.
What are the key properties of CID 170575117?
CID 170575117 has a molecular weight of 462.69 g/mol, XLogP of -0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170575117 is sourced from PubChem (CID 170575117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).