CID 145368526

C14H10B3ClF3N5O2S — CID 145368526

IUPAC—
SMILES[B]C([B])([B])C1(c2nc(Cl)c(Nc3ncc(C(F)(F)F)c(NC)n3)s2)CCOC1=O
InChIInChI=1S/C14H10B3ClF3N5O2S/c1-22-7-5(13(19,20)21)4-23-11(25-7)26-8-6(18)24-9(29-8)12(14(15,16)17)2-3-28-10(12)27/h4H,2-3H2,1H3,(H2,22,23,25,26)
InChIKeyYWZACIHQQIZGIH-UHFFFAOYSA-N
MW437.22 g/mol
LogP2.15
Rot. Bonds5

About CID 145368526

CID 145368526 (PubChem CID 145368526) has the molecular formula C14H10B3ClF3N5O2S and a molecular weight of 437.22 g/mol.

Molecular Properties

Compound NameCID 145368526
PubChem CID145368526
Molecular FormulaC14H10B3ClF3N5O2S
Molecular Weight437.22 g/mol
Exact Mass437.05
IUPAC Name—
SMILES[B]C([B])([B])C1(c2nc(Cl)c(Nc3ncc(C(F)(F)F)c(NC)n3)s2)CCOC1=O
InChIInChI=1S/C14H10B3ClF3N5O2S/c1-22-7-5(13(19,20)21)4-23-11(25-7)26-8-6(18)24-9(29-8)12(14(15,16)17)2-3-28-10(12)27/h4H,2-3H2,1H3,(H2,22,23,25,26)
InChIKeyYWZACIHQQIZGIH-UHFFFAOYSA-N
XLogP2.15
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.22
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-Chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419717
3-[4-Chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one
CID 162370165
3-[4-Chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-dimethylpyrrolidin-2-one
CID 162370166
1-[4-Chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 130419519
1-[4-Chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 130419524
(1R,5R,6S)-5-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1-methyl-3-oxatricyclo[3.1.0.02,6]hexan-4-one
CID 130419532
(1S,5S)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 130419533
(1S,5R)-1-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]hept-6-yn-2-one
CID 130419534
(1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 130419535
(1S,5S)-1-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 130419536
Cyclopropylmethyl 2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]acetate
CID 138482851
(3R)-3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-ethyloxolan-2-one
CID 138482852

Frequently Asked Questions

What is the IUPAC name of CID 145368526?
The IUPAC name of CID 145368526 (CID 145368526) is not available.
What is the SMILES notation for CID 145368526?
The canonical SMILES for CID 145368526 is [B]C([B])([B])C1(c2nc(Cl)c(Nc3ncc(C(F)(F)F)c(NC)n3)s2)CCOC1=O.
What is the InChIKey of CID 145368526?
The InChIKey is YWZACIHQQIZGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10B3ClF3N5O2S/c1-22-7-5(13(19,20)21)4-23-11(25-7)26-8-6(18)24-9(29-8)12(14(15,16)17)2-3-28-10(12)27/h4H,2-3H2,1H3,(H2,22,23,25,26).
What are the key properties of CID 145368526?
CID 145368526 has a molecular weight of 437.22 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145368526 is sourced from PubChem (CID 145368526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).