CID 174079149

C17H13B4FN6O2S2 — CID 174079149

IUPAC—
SMILES[B]C1([B])CC(c2cn3ncnc3c(F)c2C)CC([B])([B])N1S(=O)(=O)c1cnc2sccn12
InChIInChI=1S/C17H13B4FN6O2S2/c1-9-11(7-27-14(13(9)22)24-8-25-27)10-4-16(18,19)28(17(20,21)5-10)32(29,30)12-6-23-15-26(12)2-3-31-15/h2-3,6-8,10H,4-5H2,1H3
InChIKeyBYWMTUQSXDPSPN-UHFFFAOYSA-N
MW459.71 g/mol
LogP0.44
Rot. Bonds3

About CID 174079149

CID 174079149 (PubChem CID 174079149) has the molecular formula C17H13B4FN6O2S2 and a molecular weight of 459.71 g/mol.

Molecular Properties

Compound NameCID 174079149
PubChem CID174079149
Molecular FormulaC17H13B4FN6O2S2
Molecular Weight459.71 g/mol
Exact Mass460.09
IUPAC Name—
SMILES[B]C1([B])CC(c2cn3ncnc3c(F)c2C)CC([B])([B])N1S(=O)(=O)c1cnc2sccn12
InChIInChI=1S/C17H13B4FN6O2S2/c1-9-11(7-27-14(13(9)22)24-8-25-27)10-4-16(18,19)28(17(20,21)5-10)32(29,30)12-6-23-15-26(12)2-3-31-15/h2-3,6-8,10H,4-5H2,1H3
InChIKeyBYWMTUQSXDPSPN-UHFFFAOYSA-N
XLogP0.44
TPSA84.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.71
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-fluoro-7-methyl-6-piperidin-4-yl-[1,2,4]triazolo[1,5-a]pyridine
CID 167434650
6-chloro-5-[4-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)piperidin-1-yl]sulfonylimidazo[2,1-b][1,3]thiazole
CID 168797834
2-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 167853907
6-chloro-5-[4-(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)piperidin-1-yl]sulfonylimidazo[2,1-b][1,3]thiazole
CID 168797510
2-(6-imidazo[2,1-b][1,3]thiazol-5-ylsulfonylthieno[2,3-b]pyrrol-4-yl)-N,N-dimethylethanamine
CID 11361000
(1-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-4-phenylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid
CID 166305256
N-(2-bicyclo[3.1.0]hexanyl)imidazo[2,1-b][1,3]thiazole-5-sulfonamide
CID 154869141
N-(4-propan-2-yl-1,3-thiazol-2-yl)imidazo[2,1-b][1,3]thiazole-5-sulfonamide
CID 167918868
5-cyclohexylimidazo[2,1-b][1,3]thiazole
CID 67095055
7-chloro-6-[1-(1,5-dimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-8-fluoro-[1,2,4]triazolo[1,5-a]pyridine
CID 168797523
7-methyl-6-(1-pyrazolo[1,5-a]pyrimidin-3-ylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[1,5-a]pyridine
CID 168797888
6-chloro-8-methyl-[1,2,4]triazolo[1,5-a]pyridine
CID 66636284

Frequently Asked Questions

What is the IUPAC name of CID 174079149?
The IUPAC name of CID 174079149 (CID 174079149) is not available.
What is the SMILES notation for CID 174079149?
The canonical SMILES for CID 174079149 is [B]C1([B])CC(c2cn3ncnc3c(F)c2C)CC([B])([B])N1S(=O)(=O)c1cnc2sccn12.
What is the InChIKey of CID 174079149?
The InChIKey is BYWMTUQSXDPSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13B4FN6O2S2/c1-9-11(7-27-14(13(9)22)24-8-25-27)10-4-16(18,19)28(17(20,21)5-10)32(29,30)12-6-23-15-26(12)2-3-31-15/h2-3,6-8,10H,4-5H2,1H3.
What are the key properties of CID 174079149?
CID 174079149 has a molecular weight of 459.71 g/mol, XLogP of 0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174079149 is sourced from PubChem (CID 174079149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).