5-[[[(1S,2R)-2-[4-[[3-(fluoromethyl)phenyl]methoxy]phenyl]cyclopropyl]amino]methyl]-1,3-thiazol-2-amine

C21H22FN3OS — CID 118603758

IUPAC5-[[[(1S,2R)-2-[4-[[3-(fluoromethyl)phenyl]methoxy]phenyl]cyclopropyl]amino]methyl]-1,3-thiazol-2-amine
SMILESNc1ncc(CN[C@H]2C[C@@H]2c2ccc(OCc3cccc(CF)c3)cc2)s1
InChIInChI=1S/C21H22FN3OS/c22-10-14-2-1-3-15(8-14)13-26-17-6-4-16(5-7-17)19-9-20(19)24-11-18-12-25-21(23)27-18/h1-8,12,19-20,24H,9-11,13H2,(H2,23,25)/t19-,20+/m1/s1
InChIKeyYJDQCROBMXKVOT-UXHICEINSA-N
MW383.49 g/mol
LogP4.42
Rot. Bonds8

About 5-[[[(1S,2R)-2-[4-[[3-(fluoromethyl)phenyl]methoxy]phenyl]cyclopropyl]amino]methyl]-1,3-thiazol-2-amine

5-[[[(1S,2R)-2-[4-[[3-(fluoromethyl)phenyl]methoxy]phenyl]cyclopropyl]amino]methyl]-1,3-thiazol-2-amine (PubChem CID 118603758) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is 5-[[[(1S,2R)-2-[4-[[3-(fluoromethyl)phenyl]methoxy]phenyl]cyclopropyl]amino]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[[[(1S,2R)-2-[4-[[3-(fluoromethyl)phenyl]methoxy]phenyl]cyclopropyl]amino]methyl]-1,3-thiazol-2-amine
PubChem CID118603758
Molecular FormulaC21H22FN3OS
Molecular Weight383.49 g/mol
Exact Mass383.15
IUPAC Name5-[[[(1S,2R)-2-[4-[[3-(fluoromethyl)phenyl]methoxy]phenyl]cyclopropyl]amino]methyl]-1,3-thiazol-2-amine
SMILESNc1ncc(CN[C@H]2C[C@@H]2c2ccc(OCc3cccc(CF)c3)cc2)s1
InChIInChI=1S/C21H22FN3OS/c22-10-14-2-1-3-15(8-14)13-26-17-6-4-16(5-7-17)19-9-20(19)24-11-18-12-25-21(23)27-18/h1-8,12,19-20,24H,9-11,13H2,(H2,23,25)/t19-,20+/m1/s1
InChIKeyYJDQCROBMXKVOT-UXHICEINSA-N
XLogP4.42
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[[(1S,2R)-2-[4-[[3-(fluoromethyl)phenyl]methoxy]phenyl]cyclopropyl]amino]methyl]-1,3-thiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[[(1S,2R)-2-[4-[[3-(fluoromethyl)phenyl]methoxy]phenyl]cyclopropyl]amino]methyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[[[(1S,2R)-2-[4-[[3-(fluoromethyl)phenyl]methoxy]phenyl]cyclopropyl]amino]methyl]-1,3-thiazol-2-amine (CID 118603758) is 5-[[[(1S,2R)-2-[4-[[3-(fluoromethyl)phenyl]methoxy]phenyl]cyclopropyl]amino]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[[[(1S,2R)-2-[4-[[3-(fluoromethyl)phenyl]methoxy]phenyl]cyclopropyl]amino]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[[[(1S,2R)-2-[4-[[3-(fluoromethyl)phenyl]methoxy]phenyl]cyclopropyl]amino]methyl]-1,3-thiazol-2-amine is Nc1ncc(CN[C@H]2C[C@@H]2c2ccc(OCc3cccc(CF)c3)cc2)s1.
What is the InChIKey of 5-[[[(1S,2R)-2-[4-[[3-(fluoromethyl)phenyl]methoxy]phenyl]cyclopropyl]amino]methyl]-1,3-thiazol-2-amine?
The InChIKey is YJDQCROBMXKVOT-UXHICEINSA-N. The full InChI is InChI=1S/C21H22FN3OS/c22-10-14-2-1-3-15(8-14)13-26-17-6-4-16(5-7-17)19-9-20(19)24-11-18-12-25-21(23)27-18/h1-8,12,19-20,24H,9-11,13H2,(H2,23,25)/t19-,20+/m1/s1.
What are the key properties of 5-[[[(1S,2R)-2-[4-[[3-(fluoromethyl)phenyl]methoxy]phenyl]cyclopropyl]amino]methyl]-1,3-thiazol-2-amine?
5-[[[(1S,2R)-2-[4-[[3-(fluoromethyl)phenyl]methoxy]phenyl]cyclopropyl]amino]methyl]-1,3-thiazol-2-amine has a molecular weight of 383.49 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1S,2R)-2-[4-[[3-(fluoromethyl)phenyl]methoxy]phenyl]cyclopropyl]amino]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 118603758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).