CID 145461955

C21H32BN5O2 — CID 145461955

IUPAC—
SMILES[B]C1=CC=CC(NC(=O)N2CCC(CN3C(=O)C(C)(CC(C)C)N=C3N)CC2)C1
InChIInChI=1S/C21H32BN5O2/c1-14(2)12-21(3)18(28)27(19(23)25-21)13-15-7-9-26(10-8-15)20(29)24-17-6-4-5-16(22)11-17/h4-6,14-15,17H,7-13H2,1-3H3,(H2,23,25)(H,24,29)
InChIKeyUCTOOFOWXCISMJ-UHFFFAOYSA-N
MW397.33 g/mol
LogP1.75
Rot. Bonds5

About CID 145461955

CID 145461955 (PubChem CID 145461955) has the molecular formula C21H32BN5O2 and a molecular weight of 397.33 g/mol.

Molecular Properties

Compound NameCID 145461955
PubChem CID145461955
Molecular FormulaC21H32BN5O2
Molecular Weight397.33 g/mol
Exact Mass397.26
IUPAC Name—
SMILES[B]C1=CC=CC(NC(=O)N2CCC(CN3C(=O)C(C)(CC(C)C)N=C3N)CC2)C1
InChIInChI=1S/C21H32BN5O2/c1-14(2)12-21(3)18(28)27(19(23)25-21)13-15-7-9-26(10-8-15)20(29)24-17-6-4-5-16(22)11-17/h4-6,14-15,17H,7-13H2,1-3H3,(H2,23,25)(H,24,29)
InChIKeyUCTOOFOWXCISMJ-UHFFFAOYSA-N
XLogP1.75
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 145461955 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-[[1-(4-hydroxybenzoyl)piperidin-4-yl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one
CID 70335520
1-[4-[[2-amino-4-methyl-5-methylidene-4-(2-methylpropyl)imidazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 121306931
2-amino-3-[[1-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-4-yl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one
CID 143244517
2-amino-5-methyl-5-(2-methylpropyl)-3-[[1-(2,4,6-trihydroxyphenyl)sulfanylpiperidin-4-yl]methyl]imidazol-4-one
CID 143064380
N-[[5-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]cyclohexa-1,3-dien-1-yl]methyl]butanamide
CID 145461386
4-[[2-amino-4-methyl-5-methylidene-4-(2-methylpropyl)imidazol-1-yl]methyl]-N-(2-phenylethyl)piperidine-1-carboxamide
CID 145461739
4-[(2-amino-4-cyclohexa-1,3-dien-1-yl-5-oxo-4-phenylimidazol-1-yl)methyl]-N-(5-methoxycyclohexa-2,4-dien-1-yl)piperidine-1-carboxamide
CID 143244196
2-amino-3-[[1-(cyclohexylidenemethyl)piperidin-4-yl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one
CID 163575883
4-[2-[2-amino-5-ethenylidene-4-methyl-4-(2-methylpropyl)imidazol-1-yl]ethyl]-N-[2-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]piperidine-1-carboxamide
CID 176533429
4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(2-fluorophenyl)piperidine-1-carboxamide
CID 59262523
4-[(2-amino-4-cyclohexa-2,4-dien-1-yl-5-oxo-4-phenylimidazol-1-yl)methyl]-N-benzylpiperidine-1-carboxamide
CID 145460858
2-amino-3-[[1-[(2S)-2-amino-2-phenylacetyl]piperidin-4-yl]methyl]-5,5-diphenylimidazol-4-one
CID 70304549

Frequently Asked Questions

What is the IUPAC name of CID 145461955?
The IUPAC name of CID 145461955 (CID 145461955) is not available.
What is the SMILES notation for CID 145461955?
The canonical SMILES for CID 145461955 is [B]C1=CC=CC(NC(=O)N2CCC(CN3C(=O)C(C)(CC(C)C)N=C3N)CC2)C1.
What is the InChIKey of CID 145461955?
The InChIKey is UCTOOFOWXCISMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BN5O2/c1-14(2)12-21(3)18(28)27(19(23)25-21)13-15-7-9-26(10-8-15)20(29)24-17-6-4-5-16(22)11-17/h4-6,14-15,17H,7-13H2,1-3H3,(H2,23,25)(H,24,29).
What are the key properties of CID 145461955?
CID 145461955 has a molecular weight of 397.33 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145461955 is sourced from PubChem (CID 145461955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).