1-[4-(2-fluorophenyl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]-N-methylmethanamine

C22H24FN3O2S2 — CID 68924672

IUPAC1-[4-(2-fluorophenyl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]-N-methylmethanamine
SMILESCNCc1nc(-c2ccccc2F)c(S(=O)(=O)c2cccc(CN3CCCC3)c2)s1
InChIInChI=1S/C22H24FN3O2S2/c1-24-14-20-25-21(18-9-2-3-10-19(18)23)22(29-20)30(27,28)17-8-6-7-16(13-17)15-26-11-4-5-12-26/h2-3,6-10,13,24H,4-5,11-12,14-15H2,1H3
InChIKeyBEYFVOYJSMZRCU-UHFFFAOYSA-N
MW445.59 g/mol
LogP4.10
Rot. Bonds7

About 1-[4-(2-fluorophenyl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]-N-methylmethanamine

1-[4-(2-fluorophenyl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]-N-methylmethanamine (PubChem CID 68924672) has the molecular formula C22H24FN3O2S2 and a molecular weight of 445.59 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]-N-methylmethanamine
PubChem CID68924672
Molecular FormulaC22H24FN3O2S2
Molecular Weight445.59 g/mol
Exact Mass445.13
IUPAC Name1-[4-(2-fluorophenyl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]-N-methylmethanamine
SMILESCNCc1nc(-c2ccccc2F)c(S(=O)(=O)c2cccc(CN3CCCC3)c2)s1
InChIInChI=1S/C22H24FN3O2S2/c1-24-14-20-25-21(18-9-2-3-10-19(18)23)22(29-20)30(27,28)17-8-6-7-16(13-17)15-26-11-4-5-12-26/h2-3,6-10,13,24H,4-5,11-12,14-15H2,1H3
InChIKeyBEYFVOYJSMZRCU-UHFFFAOYSA-N
XLogP4.10
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-(2-fluorophenyl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]-N-methylmethanamine (CID 68924672) is 1-[4-(2-fluorophenyl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(2-fluorophenyl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(2-fluorophenyl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]-N-methylmethanamine is CNCc1nc(-c2ccccc2F)c(S(=O)(=O)c2cccc(CN3CCCC3)c2)s1.
What is the InChIKey of 1-[4-(2-fluorophenyl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]-N-methylmethanamine?
The InChIKey is BEYFVOYJSMZRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S2/c1-24-14-20-25-21(18-9-2-3-10-19(18)23)22(29-20)30(27,28)17-8-6-7-16(13-17)15-26-11-4-5-12-26/h2-3,6-10,13,24H,4-5,11-12,14-15H2,1H3.
What are the key properties of 1-[4-(2-fluorophenyl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]-N-methylmethanamine?
1-[4-(2-fluorophenyl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]-N-methylmethanamine has a molecular weight of 445.59 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)-5-[3-(pyrrolidin-1-ylmethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]-N-methylmethanamine is sourced from PubChem (CID 68924672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).