1-[(3R)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine

C18H21FN4OS — CID 129400658

IUPAC1-[(3R)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
SMILESCc1ncsc1CN(C)C[C@H]1CCN(c2nc3cc(F)ccc3o2)C1
InChIInChI=1S/C18H21FN4OS/c1-12-17(25-11-20-12)10-22(2)8-13-5-6-23(9-13)18-21-15-7-14(19)3-4-16(15)24-18/h3-4,7,11,13H,5-6,8-10H2,1-2H3/t13-/m1/s1
InChIKeyODAREECVIVPSHU-CYBMUJFWSA-N
MW360.46 g/mol
LogP3.69
Rot. Bonds5

About 1-[(3R)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine

1-[(3R)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine (PubChem CID 129400658) has the molecular formula C18H21FN4OS and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-[(3R)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(3R)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
PubChem CID129400658
Molecular FormulaC18H21FN4OS
Molecular Weight360.46 g/mol
Exact Mass360.14
IUPAC Name1-[(3R)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
SMILESCc1ncsc1CN(C)C[C@H]1CCN(c2nc3cc(F)ccc3o2)C1
InChIInChI=1S/C18H21FN4OS/c1-12-17(25-11-20-12)10-22(2)8-13-5-6-23(9-13)18-21-15-7-14(19)3-4-16(15)24-18/h3-4,7,11,13H,5-6,8-10H2,1-2H3/t13-/m1/s1
InChIKeyODAREECVIVPSHU-CYBMUJFWSA-N
XLogP3.69
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
The IUPAC name of 1-[(3R)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine (CID 129400658) is 1-[(3R)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine.
What is the SMILES notation for 1-[(3R)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
The canonical SMILES for 1-[(3R)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine is Cc1ncsc1CN(C)C[C@H]1CCN(c2nc3cc(F)ccc3o2)C1.
What is the InChIKey of 1-[(3R)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
The InChIKey is ODAREECVIVPSHU-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21FN4OS/c1-12-17(25-11-20-12)10-22(2)8-13-5-6-23(9-13)18-21-15-7-14(19)3-4-16(15)24-18/h3-4,7,11,13H,5-6,8-10H2,1-2H3/t13-/m1/s1.
What are the key properties of 1-[(3R)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
1-[(3R)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine has a molecular weight of 360.46 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine is sourced from PubChem (CID 129400658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).