2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide

C25H25FN4O3S — CID 42788434

IUPAC2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESCCCN(Cc1cccn1Cc1nc(C(=O)NCc2ccco2)cs1)C(=O)c1ccccc1F
InChIInChI=1S/C25H25FN4O3S/c1-2-11-30(25(32)20-9-3-4-10-21(20)26)15-18-7-5-12-29(18)16-23-28-22(17-34-23)24(31)27-14-19-8-6-13-33-19/h3-10,12-13,17H,2,11,14-16H2,1H3,(H,27,31)
InChIKeyXMXIOOUBYSPAPP-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.71
Rot. Bonds10

About 2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide

2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 42788434) has the molecular formula C25H25FN4O3S and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
PubChem CID42788434
Molecular FormulaC25H25FN4O3S
Molecular Weight480.57 g/mol
Exact Mass480.16
IUPAC Name2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESCCCN(Cc1cccn1Cc1nc(C(=O)NCc2ccco2)cs1)C(=O)c1ccccc1F
InChIInChI=1S/C25H25FN4O3S/c1-2-11-30(25(32)20-9-3-4-10-21(20)26)15-18-7-5-12-29(18)16-23-28-22(17-34-23)24(31)27-14-19-8-6-13-33-19/h3-10,12-13,17H,2,11,14-16H2,1H3,(H,27,31)
InChIKeyXMXIOOUBYSPAPP-UHFFFAOYSA-N
XLogP4.71
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide (CID 42788434) is 2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide is CCCN(Cc1cccn1Cc1nc(C(=O)NCc2ccco2)cs1)C(=O)c1ccccc1F.
What is the InChIKey of 2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is XMXIOOUBYSPAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3S/c1-2-11-30(25(32)20-9-3-4-10-21(20)26)15-18-7-5-12-29(18)16-23-28-22(17-34-23)24(31)27-14-19-8-6-13-33-19/h3-10,12-13,17H,2,11,14-16H2,1H3,(H,27,31).
What are the key properties of 2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide?
2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 480.57 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42788434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).