CID 145368521

C15H12B3ClF3N5O2S — CID 145368521

IUPAC—
SMILES[B]C([B])([B])C1(c2nc(Cl)c(Nc3ncc(C(F)(F)F)c(NCC)n3)s2)CCOC1=O
InChIInChI=1S/C15H12B3ClF3N5O2S/c1-2-23-8-6(14(20,21)22)5-24-12(26-8)27-9-7(19)25-10(30-9)13(15(16,17)18)3-4-29-11(13)28/h5H,2-4H2,1H3,(H2,23,24,26,27)
InChIKeySBUUQNFKHAFLSM-UHFFFAOYSA-N
MW451.24 g/mol
LogP2.54
Rot. Bonds6

About CID 145368521

CID 145368521 (PubChem CID 145368521) has the molecular formula C15H12B3ClF3N5O2S and a molecular weight of 451.24 g/mol.

Molecular Properties

Compound NameCID 145368521
PubChem CID145368521
Molecular FormulaC15H12B3ClF3N5O2S
Molecular Weight451.24 g/mol
Exact Mass451.06
IUPAC Name—
SMILES[B]C([B])([B])C1(c2nc(Cl)c(Nc3ncc(C(F)(F)F)c(NCC)n3)s2)CCOC1=O
InChIInChI=1S/C15H12B3ClF3N5O2S/c1-2-23-8-6(14(20,21)22)5-24-12(26-8)27-9-7(19)25-10(30-9)13(15(16,17)18)3-4-29-11(13)28/h5H,2-4H2,1H3,(H2,23,24,26,27)
InChIKeySBUUQNFKHAFLSM-UHFFFAOYSA-N
XLogP2.54
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.24
LogP ≤ 52.54
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

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
3-[4-Chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-dimethylpyrrolidin-2-one
CID 162370167
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 145368521?
The IUPAC name of CID 145368521 (CID 145368521) is not available.
What is the SMILES notation for CID 145368521?
The canonical SMILES for CID 145368521 is [B]C([B])([B])C1(c2nc(Cl)c(Nc3ncc(C(F)(F)F)c(NCC)n3)s2)CCOC1=O.
What is the InChIKey of CID 145368521?
The InChIKey is SBUUQNFKHAFLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12B3ClF3N5O2S/c1-2-23-8-6(14(20,21)22)5-24-12(26-8)27-9-7(19)25-10(30-9)13(15(16,17)18)3-4-29-11(13)28/h5H,2-4H2,1H3,(H2,23,24,26,27).
What are the key properties of CID 145368521?
CID 145368521 has a molecular weight of 451.24 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145368521 is sourced from PubChem (CID 145368521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).