CID 87419485

C17H18BN3O3S2 — CID 87419485

IUPAC—
SMILES[B]c1cnc(NC(=O)/C(=C/C2CCCC2)c2ccc(S(C)(=O)=O)nc2)s1
InChIInChI=1S/C17H18BN3O3S2/c1-26(23,24)15-7-6-12(9-19-15)13(8-11-4-2-3-5-11)16(22)21-17-20-10-14(18)25-17/h6-11H,2-5H2,1H3,(H,20,21,22)/b13-8+
InChIKeyTZDNGJXXVZZWOG-MDWZMJQESA-N
MW387.30 g/mol
LogP1.95
Rot. Bonds5

About CID 87419485

CID 87419485 (PubChem CID 87419485) has the molecular formula C17H18BN3O3S2 and a molecular weight of 387.30 g/mol.

Molecular Properties

Compound NameCID 87419485
PubChem CID87419485
Molecular FormulaC17H18BN3O3S2
Molecular Weight387.30 g/mol
Exact Mass387.09
IUPAC Name—
SMILES[B]c1cnc(NC(=O)/C(=C/C2CCCC2)c2ccc(S(C)(=O)=O)nc2)s1
InChIInChI=1S/C17H18BN3O3S2/c1-26(23,24)15-7-6-12(9-19-15)13(8-11-4-2-3-5-11)16(22)21-17-20-10-14(18)25-17/h6-11H,2-5H2,1H3,(H,20,21,22)/b13-8+
InChIKeyTZDNGJXXVZZWOG-MDWZMJQESA-N
XLogP1.95
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.30
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze CID 87419485 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

3-cyclopentyl-N-(5-fluoro-1,3-thiazol-2-yl)-2-(6-methylsulfonyl-3-pyridinyl)prop-2-enamide
CID 90794078
(E)-3-cyclopentyl-2-(6-ethylsulfonyl-3-pyridinyl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 142933322
3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)prop-2-enamide
CID 85122297
3-cyclopentyl-2-(6-ethylsulfonyl-3-pyridinyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 91341147
N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(6-methylsulfanyl-3-pyridinyl)prop-2-enamide
CID 91442219
(E)-3-cyclopentyl-2-[6-(methanesulfonamido)-3-pyridinyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 11741248
[5-[3-[(5-chloro-1,3-thiazol-2-yl)amino]-1-cyclopentyl-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamic acid
CID 173075918
3-cyclohexyl-2-(6-methylsulfonyl-3-pyridinyl)prop-2-en-1-ol
CID 67484994
(E)-3-cyclopentyl-2-[6-(methylamino)-3-pyridinyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 10359163
(E)-2-(5-chloro-6-methylsulfinyl-3-pyridinyl)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclopentylprop-2-enamide
CID 10477775
(E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide
CID 87324939
2-[2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine
CID 67229120

Frequently Asked Questions

What is the IUPAC name of CID 87419485?
The IUPAC name of CID 87419485 (CID 87419485) is not available.
What is the SMILES notation for CID 87419485?
The canonical SMILES for CID 87419485 is [B]c1cnc(NC(=O)/C(=C/C2CCCC2)c2ccc(S(C)(=O)=O)nc2)s1.
What is the InChIKey of CID 87419485?
The InChIKey is TZDNGJXXVZZWOG-MDWZMJQESA-N. The full InChI is InChI=1S/C17H18BN3O3S2/c1-26(23,24)15-7-6-12(9-19-15)13(8-11-4-2-3-5-11)16(22)21-17-20-10-14(18)25-17/h6-11H,2-5H2,1H3,(H,20,21,22)/b13-8+.
What are the key properties of CID 87419485?
CID 87419485 has a molecular weight of 387.30 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87419485 is sourced from PubChem (CID 87419485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).