3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide

C22H27F2N5O4S — CID 171830008

IUPAC3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide
SMILESNC(=O)c1c(OCc2cc3c(cc2F)CCO3)nsc1NC(=O)NCCCCN1CC[C@@H](F)C1
InChIInChI=1S/C22H27F2N5O4S/c23-15-3-7-29(11-15)6-2-1-5-26-22(31)27-21-18(19(25)30)20(28-34-21)33-12-14-10-17-13(4-8-32-17)9-16(14)24/h9-10,15H,1-8,11-12H2,(H2,25,30)(H2,26,27,31)/t15-/m1/s1
InChIKeyZEMOQIUWURBKFW-OAHLLOKOSA-N
MW495.55 g/mol
LogP2.84
Rot. Bonds10

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

3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide (PubChem CID 171830008) has the molecular formula C22H27F2N5O4S and a molecular weight of 495.55 g/mol. Its IUPAC name is 3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide
PubChem CID171830008
Molecular FormulaC22H27F2N5O4S
Molecular Weight495.55 g/mol
Exact Mass495.18
IUPAC Name3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide
SMILESNC(=O)c1c(OCc2cc3c(cc2F)CCO3)nsc1NC(=O)NCCCCN1CC[C@@H](F)C1
InChIInChI=1S/C22H27F2N5O4S/c23-15-3-7-29(11-15)6-2-1-5-26-22(31)27-21-18(19(25)30)20(28-34-21)33-12-14-10-17-13(4-8-32-17)9-16(14)24/h9-10,15H,1-8,11-12H2,(H2,25,30)(H2,26,27,31)/t15-/m1/s1
InChIKeyZEMOQIUWURBKFW-OAHLLOKOSA-N
XLogP2.84
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 171829923
3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(4-morpholin-4-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54302571
methyl 3-[[5-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 171829608
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(3-hydroxypiperidin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 54217121
3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 54230900
CID 123470642
CID 123470642
3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 139915990
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-morpholin-4-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxamide
CID 54355050
3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 10099054
5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 10052189
5-[7-[4-(2-hydroxyethyl)piperazin-1-yl]heptylcarbamoylamino]-3-[(2,4,5-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550509

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide?
The IUPAC name of 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) is 3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide?
The canonical SMILES for 3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide is NC(=O)c1c(OCc2cc3c(cc2F)CCO3)nsc1NC(=O)NCCCCN1CC[C@@H](F)C1.
What is the InChIKey of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide?
The InChIKey is ZEMOQIUWURBKFW-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27F2N5O4S/c23-15-3-7-29(11-15)6-2-1-5-26-22(31)27-21-18(19(25)30)20(28-34-21)33-12-14-10-17-13(4-8-32-17)9-16(14)24/h9-10,15H,1-8,11-12H2,(H2,25,30)(H2,26,27,31)/t15-/m1/s1.
What are the key properties of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide?
3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide has a molecular weight of 495.55 g/mol, XLogP of 2.84, 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-[(3R)-3-fluoropyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 171830008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).