CID 174065671

C21H22BN5O4S2 — CID 174065671

IUPAC—
SMILES[B]c1cc(-c2cncc(OCC)n2)ccc1NC(=O)Cc1csc(N(C)S(=O)(=O)C2CC2)n1
InChIInChI=1S/C21H22BN5O4S2/c1-3-31-20-11-23-10-18(26-20)13-4-7-17(16(22)8-13)25-19(28)9-14-12-32-21(24-14)27(2)33(29,30)15-5-6-15/h4,7-8,10-12,15H,3,5-6,9H2,1-2H3,(H,25,28)
InChIKeyZZYKPOCMHFHANJ-UHFFFAOYSA-N
MW483.38 g/mol
LogP1.90
Rot. Bonds9

About CID 174065671

CID 174065671 (PubChem CID 174065671) has the molecular formula C21H22BN5O4S2 and a molecular weight of 483.38 g/mol.

Molecular Properties

Compound NameCID 174065671
PubChem CID174065671
Molecular FormulaC21H22BN5O4S2
Molecular Weight483.38 g/mol
Exact Mass483.12
IUPAC Name—
SMILES[B]c1cc(-c2cncc(OCC)n2)ccc1NC(=O)Cc1csc(N(C)S(=O)(=O)C2CC2)n1
InChIInChI=1S/C21H22BN5O4S2/c1-3-31-20-11-23-10-18(26-20)13-4-7-17(16(22)8-13)25-19(28)9-14-12-32-21(24-14)27(2)33(29,30)15-5-6-15/h4,7-8,10-12,15H,3,5-6,9H2,1-2H3,(H,25,28)
InChIKeyZZYKPOCMHFHANJ-UHFFFAOYSA-N
XLogP1.90
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-[cyclopropylsulfonyl(methyl)amino]-1,3-thiazol-4-yl]cyclopropyl]-5-(6-ethoxypyrazin-2-yl)pyridine-2-carboxamide
CID 163271503
3-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]bicyclo[3.1.0]hexane-3-carboxamide
CID 177175427
2-[2-(cyclopropylsulfonylamino)-5-methyl-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide
CID 138673682
2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethoxy)phenyl]-2-methoxyacetamide
CID 155733998
2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-2-(dimethylamino)-N-[4-(6-ethoxypyrazin-2-yl)phenyl]acetamide
CID 155379041
N-(2,5-dimethylphenyl)-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 46585808
N-[[5-(cyclopropylsulfonylamino)-3-pyridinyl]methyl]-4-(6-ethoxypyrazin-2-yl)benzamide
CID 163271297
2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-1,3-dihydroindene-2-carboxamide
CID 177175615
3-[6-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]bicyclo[3.1.0]hexane-3-carboxamide
CID 177175406
2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-4-methoxybutanamide
CID 139513232
(2S)-2-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluorobutanamide
CID 163271844
N-(2,5-dichlorophenyl)-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 46585773

Frequently Asked Questions

What is the IUPAC name of CID 174065671?
The IUPAC name of CID 174065671 (CID 174065671) is not available.
What is the SMILES notation for CID 174065671?
The canonical SMILES for CID 174065671 is [B]c1cc(-c2cncc(OCC)n2)ccc1NC(=O)Cc1csc(N(C)S(=O)(=O)C2CC2)n1.
What is the InChIKey of CID 174065671?
The InChIKey is ZZYKPOCMHFHANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BN5O4S2/c1-3-31-20-11-23-10-18(26-20)13-4-7-17(16(22)8-13)25-19(28)9-14-12-32-21(24-14)27(2)33(29,30)15-5-6-15/h4,7-8,10-12,15H,3,5-6,9H2,1-2H3,(H,25,28).
What are the key properties of CID 174065671?
CID 174065671 has a molecular weight of 483.38 g/mol, XLogP of 1.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174065671 is sourced from PubChem (CID 174065671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).