3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(4-morpholin-4-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide

C21H28FN5O5S — CID 54302571

IUPAC3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(4-morpholin-4-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
SMILESCOc1ccc(COc2nsc(NC(=O)NCCCCN3CCOCC3)c2C(N)=O)c(F)c1
InChIInChI=1S/C21H28FN5O5S/c1-30-15-5-4-14(16(22)12-15)13-32-19-17(18(23)28)20(33-26-19)25-21(29)24-6-2-3-7-27-8-10-31-11-9-27/h4-5,12H,2-3,6-11,13H2,1H3,(H2,23,28)(H2,24,25,29)
InChIKeySFGZAVHRLGEKGW-UHFFFAOYSA-N
MW481.55 g/mol
LogP2.20
Rot. Bonds11

About 3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(4-morpholin-4-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide

3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(4-morpholin-4-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide (PubChem CID 54302571) has the molecular formula C21H28FN5O5S and a molecular weight of 481.55 g/mol. Its IUPAC name is 3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(4-morpholin-4-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(4-morpholin-4-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
PubChem CID54302571
Molecular FormulaC21H28FN5O5S
Molecular Weight481.55 g/mol
Exact Mass481.18
IUPAC Name3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(4-morpholin-4-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
SMILESCOc1ccc(COc2nsc(NC(=O)NCCCCN3CCOCC3)c2C(N)=O)c(F)c1
InChIInChI=1S/C21H28FN5O5S/c1-30-15-5-4-14(16(22)12-15)13-32-19-17(18(23)28)20(33-26-19)25-21(29)24-6-2-3-7-27-8-10-31-11-9-27/h4-5,12H,2-3,6-11,13H2,1H3,(H2,23,28)(H2,24,25,29)
InChIKeySFGZAVHRLGEKGW-UHFFFAOYSA-N
XLogP2.20
TPSA128.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18549827
3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 54230900
3-[(3-fluoro-2,4-dimethylphenyl)methoxy]-5-(2-morpholin-4-ylethylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54266523
3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 171829923
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-morpholin-4-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxamide
CID 54355050
3-[(5-chlorothiophen-2-yl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54386247
5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2-fluoro-4-methoxyphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550491
CID 123470642
CID 123470642
5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 10052189
3-[(4-bromo-2-fluorophenyl)methoxy]-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550029
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-[(2,6-difluoro-4-methylideneboranylphenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 144720618

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(4-morpholin-4-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The IUPAC name of 3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(4-morpholin-4-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide (CID 54302571) is 3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(4-morpholin-4-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(4-morpholin-4-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The canonical SMILES for 3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(4-morpholin-4-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide is COc1ccc(COc2nsc(NC(=O)NCCCCN3CCOCC3)c2C(N)=O)c(F)c1.
What is the InChIKey of 3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(4-morpholin-4-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The InChIKey is SFGZAVHRLGEKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O5S/c1-30-15-5-4-14(16(22)12-15)13-32-19-17(18(23)28)20(33-26-19)25-21(29)24-6-2-3-7-27-8-10-31-11-9-27/h4-5,12H,2-3,6-11,13H2,1H3,(H2,23,28)(H2,24,25,29).
What are the key properties of 3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(4-morpholin-4-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide?
3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(4-morpholin-4-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 2.20, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(4-morpholin-4-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 54302571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).