N-[3-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylmethanamine

C19H16F3N3O2S — CID 164903608

IUPACN-[3-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylmethanamine
SMILESCNSc1ccc(Oc2ccc(C(F)(F)F)cc2)c(-c2cnn3c2OCC3)c1
InChIInChI=1S/C19H16F3N3O2S/c1-23-28-14-6-7-17(27-13-4-2-12(3-5-13)19(20,21)22)15(10-14)16-11-24-25-8-9-26-18(16)25/h2-7,10-11,23H,8-9H2,1H3
InChIKeyISWQBGGKVWYQSB-UHFFFAOYSA-N
MW407.42 g/mol
LogP4.98
Rot. Bonds5

About N-[3-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylmethanamine

N-[3-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylmethanamine (PubChem CID 164903608) has the molecular formula C19H16F3N3O2S and a molecular weight of 407.42 g/mol. Its IUPAC name is N-[3-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylmethanamine.

Molecular Properties

Compound NameN-[3-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylmethanamine
PubChem CID164903608
Molecular FormulaC19H16F3N3O2S
Molecular Weight407.42 g/mol
Exact Mass407.09
IUPAC NameN-[3-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylmethanamine
SMILESCNSc1ccc(Oc2ccc(C(F)(F)F)cc2)c(-c2cnn3c2OCC3)c1
InChIInChI=1S/C19H16F3N3O2S/c1-23-28-14-6-7-17(27-13-4-2-12(3-5-13)19(20,21)22)15(10-14)16-11-24-25-8-9-26-18(16)25/h2-7,10-11,23H,8-9H2,1H3
InChIKeyISWQBGGKVWYQSB-UHFFFAOYSA-N
XLogP4.98
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-methoxycinnolin-7-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylmethanamine
CID 167169017
N-methyl-3-[(6S)-6-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 171049351
N-methyl-3-[(6R)-6-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 171049373
8-methoxy-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydrochromen-4-one
CID 135373615
N-[3,5-bis(trifluoromethyl)phenyl]sulfanylmethanamine
CID 142229144
[3-methyl-8-[4-(trifluoromethyl)phenoxy]quinolin-5-yl]methanamine
CID 135373975
2-[difluoro(phosphanyl)methyl]-5-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylamino]phenol
CID 142896410
3-(3-cyclopropylbenzimidazol-5-yl)-N-methyl-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 171049334
3-imidazo[1,5-a]pyrazin-3-yl-N-methyl-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 164903500
3-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
CID 141083368
4-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183042
N-methyl-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 164903602

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylmethanamine?
The IUPAC name of N-[3-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylmethanamine (CID 164903608) is N-[3-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylmethanamine.
What is the SMILES notation for N-[3-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylmethanamine?
The canonical SMILES for N-[3-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylmethanamine is CNSc1ccc(Oc2ccc(C(F)(F)F)cc2)c(-c2cnn3c2OCC3)c1.
What is the InChIKey of N-[3-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylmethanamine?
The InChIKey is ISWQBGGKVWYQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2S/c1-23-28-14-6-7-17(27-13-4-2-12(3-5-13)19(20,21)22)15(10-14)16-11-24-25-8-9-26-18(16)25/h2-7,10-11,23H,8-9H2,1H3.
What are the key properties of N-[3-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylmethanamine?
N-[3-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylmethanamine has a molecular weight of 407.42 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylmethanamine is sourced from PubChem (CID 164903608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).