CID 20770457

C12H11BN4OS2 — CID 20770457

IUPAC—
SMILES[B]SOCc1cc(CC)nc(Nc2ncc(C#N)s2)c1
InChIInChI=1S/C12H11BN4OS2/c1-2-9-3-8(7-18-20-13)4-11(16-9)17-12-15-6-10(5-14)19-12/h3-4,6H,2,7H2,1H3,(H,15,16,17)
InChIKeyZXJUGTZOXORPDF-UHFFFAOYSA-N
MW302.19 g/mol
LogP2.96
Rot. Bonds6

About CID 20770457

CID 20770457 (PubChem CID 20770457) has the molecular formula C12H11BN4OS2 and a molecular weight of 302.19 g/mol.

Molecular Properties

Compound NameCID 20770457
PubChem CID20770457
Molecular FormulaC12H11BN4OS2
Molecular Weight302.19 g/mol
Exact Mass302.05
IUPAC Name—
SMILES[B]SOCc1cc(CC)nc(Nc2ncc(C#N)s2)c1
InChIInChI=1S/C12H11BN4OS2/c1-2-9-3-8(7-18-20-13)4-11(16-9)17-12-15-6-10(5-14)19-12/h3-4,6H,2,7H2,1H3,(H,15,16,17)
InChIKeyZXJUGTZOXORPDF-UHFFFAOYSA-N
XLogP2.96
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]-1,3-thiazole-5-carbonitrile
CID 142892805
tert-butyl 4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylbutanoate
CID 58263737
2-[[4-(hydroxymethyl)-5-methyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
CID 22504291
N-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 86653416
2-[[6-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
CID 86644131
2-[[6-[[1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
CID 175659770
4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid
CID 87256387
2-[[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
CID 21132139
2-[[4-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
CID 18506929
2-[4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]oxypiperidin-1-yl]acetic acid
CID 87696675
2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
CID 18506909
4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid
CID 87256398

Frequently Asked Questions

What is the IUPAC name of CID 20770457?
The IUPAC name of CID 20770457 (CID 20770457) is not available.
What is the SMILES notation for CID 20770457?
The canonical SMILES for CID 20770457 is [B]SOCc1cc(CC)nc(Nc2ncc(C#N)s2)c1.
What is the InChIKey of CID 20770457?
The InChIKey is ZXJUGTZOXORPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BN4OS2/c1-2-9-3-8(7-18-20-13)4-11(16-9)17-12-15-6-10(5-14)19-12/h3-4,6H,2,7H2,1H3,(H,15,16,17).
What are the key properties of CID 20770457?
CID 20770457 has a molecular weight of 302.19 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20770457 is sourced from PubChem (CID 20770457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).