1-(4-fluorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

C25H21FN4O3S — CID 43966855

IUPAC1-(4-fluorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc2sc(N(Cc3cccnc3)C(=O)C3CC(=O)N(c4ccc(F)cc4)C3)nc2c1
InChIInChI=1S/C25H21FN4O3S/c1-33-20-8-9-22-21(12-20)28-25(34-22)30(14-16-3-2-10-27-13-16)24(32)17-11-23(31)29(15-17)19-6-4-18(26)5-7-19/h2-10,12-13,17H,11,14-15H2,1H3
InChIKeyWGYGHJURAGNNSN-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.43
Rot. Bonds6

About 1-(4-fluorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

1-(4-fluorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 43966855) has the molecular formula C25H21FN4O3S and a molecular weight of 476.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID43966855
Molecular FormulaC25H21FN4O3S
Molecular Weight476.53 g/mol
Exact Mass476.13
IUPAC Name1-(4-fluorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc2sc(N(Cc3cccnc3)C(=O)C3CC(=O)N(c4ccc(F)cc4)C3)nc2c1
InChIInChI=1S/C25H21FN4O3S/c1-33-20-8-9-22-21(12-20)28-25(34-22)30(14-16-3-2-10-27-13-16)24(32)17-11-23(31)29(15-17)19-6-4-18(26)5-7-19/h2-10,12-13,17H,11,14-15H2,1H3
InChIKeyWGYGHJURAGNNSN-UHFFFAOYSA-N
XLogP4.43
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide (CID 43966855) is 1-(4-fluorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide is COc1ccc2sc(N(Cc3cccnc3)C(=O)C3CC(=O)N(c4ccc(F)cc4)C3)nc2c1.
What is the InChIKey of 1-(4-fluorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is WGYGHJURAGNNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3S/c1-33-20-8-9-22-21(12-20)28-25(34-22)30(14-16-3-2-10-27-13-16)24(32)17-11-23(31)29(15-17)19-6-4-18(26)5-7-19/h2-10,12-13,17H,11,14-15H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
1-(4-fluorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 476.53 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 43966855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).