3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide

C22H28FN5O4S — CID 171829923

IUPAC3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
SMILESNC(=O)c1c(OCc2cc3c(cc2F)CCO3)nsc1NC(=O)NCCCCN1CCCC1
InChIInChI=1S/C22H28FN5O4S/c23-16-11-14-5-10-31-17(14)12-15(16)13-32-20-18(19(24)29)21(33-27-20)26-22(30)25-6-1-2-7-28-8-3-4-9-28/h11-12H,1-10,13H2,(H2,24,29)(H2,25,26,30)
InChIKeyXFVRCJIZLABYJT-UHFFFAOYSA-N
MW477.56 g/mol
LogP2.89
Rot. Bonds10

About 3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide

3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide (PubChem CID 171829923) has the molecular formula C22H28FN5O4S and a molecular weight of 477.56 g/mol. Its IUPAC name is 3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
PubChem CID171829923
Molecular FormulaC22H28FN5O4S
Molecular Weight477.56 g/mol
Exact Mass477.18
IUPAC Name3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
SMILESNC(=O)c1c(OCc2cc3c(cc2F)CCO3)nsc1NC(=O)NCCCCN1CCCC1
InChIInChI=1S/C22H28FN5O4S/c23-16-11-14-5-10-31-17(14)12-15(16)13-32-20-18(19(24)29)21(33-27-20)26-22(30)25-6-1-2-7-28-8-3-4-9-28/h11-12H,1-10,13H2,(H2,24,29)(H2,25,26,30)
InChIKeyXFVRCJIZLABYJT-UHFFFAOYSA-N
XLogP2.89
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 171830008
3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 171829927
CID 123470642
CID 123470642
3-[(2,6-difluoro-4-methylideneboranylphenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 144720618
3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(4-morpholin-4-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54302571
3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 10099054
3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 54230900
3-[[3-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 171829806
5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 10052189
bis(3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide);2-hydroxypropane-1,2,3-tricarboxylic acid
CID 10148684
5-[7-[4-(2-hydroxyethyl)piperazin-1-yl]heptylcarbamoylamino]-3-[(2,4,5-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550509
3-[(4-chloro-2,5-difluorophenyl)methoxy]-5-[6-(4-methylpiperazin-1-yl)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550624

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The IUPAC name of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide (CID 171829923) is 3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The canonical SMILES for 3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide is NC(=O)c1c(OCc2cc3c(cc2F)CCO3)nsc1NC(=O)NCCCCN1CCCC1.
What is the InChIKey of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The InChIKey is XFVRCJIZLABYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O4S/c23-16-11-14-5-10-31-17(14)12-15(16)13-32-20-18(19(24)29)21(33-27-20)26-22(30)25-6-1-2-7-28-8-3-4-9-28/h11-12H,1-10,13H2,(H2,24,29)(H2,25,26,30).
What are the key properties of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide?
3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide has a molecular weight of 477.56 g/mol, XLogP of 2.89, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 171829923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).