3-[(2,4-dimethylphenyl)methoxy]-5-[(2-hydroxy-3-morpholin-4-ylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide

C21H29N5O5S — CID 54140611

IUPAC3-[(2,4-dimethylphenyl)methoxy]-5-[(2-hydroxy-3-morpholin-4-ylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide
SMILESCc1ccc(COc2nsc(NC(=O)NCC(O)CN3CCOCC3)c2C(N)=O)c(C)c1
InChIInChI=1S/C21H29N5O5S/c1-13-3-4-15(14(2)9-13)12-31-19-17(18(22)28)20(32-25-19)24-21(29)23-10-16(27)11-26-5-7-30-8-6-26/h3-4,9,16,27H,5-8,10-12H2,1-2H3,(H2,22,28)(H2,23,24,29)
InChIKeyOAVKJWIEBCCIFE-UHFFFAOYSA-N
MW463.56 g/mol
LogP1.25
Rot. Bonds9

About 3-[(2,4-dimethylphenyl)methoxy]-5-[(2-hydroxy-3-morpholin-4-ylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide

3-[(2,4-dimethylphenyl)methoxy]-5-[(2-hydroxy-3-morpholin-4-ylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide (PubChem CID 54140611) has the molecular formula C21H29N5O5S and a molecular weight of 463.56 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)methoxy]-5-[(2-hydroxy-3-morpholin-4-ylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)methoxy]-5-[(2-hydroxy-3-morpholin-4-ylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide
PubChem CID54140611
Molecular FormulaC21H29N5O5S
Molecular Weight463.56 g/mol
Exact Mass463.19
IUPAC Name3-[(2,4-dimethylphenyl)methoxy]-5-[(2-hydroxy-3-morpholin-4-ylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide
SMILESCc1ccc(COc2nsc(NC(=O)NCC(O)CN3CCOCC3)c2C(N)=O)c(C)c1
InChIInChI=1S/C21H29N5O5S/c1-13-3-4-15(14(2)9-13)12-31-19-17(18(22)28)20(32-25-19)24-21(29)23-10-16(27)11-26-5-7-30-8-6-26/h3-4,9,16,27H,5-8,10-12H2,1-2H3,(H2,22,28)(H2,23,24,29)
InChIKeyOAVKJWIEBCCIFE-UHFFFAOYSA-N
XLogP1.25
TPSA139.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-morpholin-4-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxamide
CID 54355050
3-[(3-fluoro-2,4-dimethylphenyl)methoxy]-5-(2-morpholin-4-ylethylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54266523
3-[(2,3-difluoro-4-methylphenyl)methoxy]-5-(2-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54031562
3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(2-hydroxy-4-morpholin-4-yl-4-oxobutyl)carbamoylamino]-1,2-thiazole-4-carboxamide
CID 11387630
3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-[(5-hydroxy-6-piperidin-1-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxamide
CID 54175886
3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[(5-hydroxy-6-morpholin-4-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550007
3-(2,4-dimethylphenyl)-N-(2-hydroxy-3-morpholin-4-ylpropyl)propanamide
CID 110882806
3-[(5-chlorothiophen-2-yl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54386247
3-[dichloro(phenyl)methoxy]-5-[(2-methyl-3-morpholin-4-ylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide
CID 70200211
3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54354550
5-[(6-amino-2,4-dihydroxy-6-oxohexyl)carbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 11375194
3-[(2-fluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550546

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)methoxy]-5-[(2-hydroxy-3-morpholin-4-ylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide?
The IUPAC name of 3-[(2,4-dimethylphenyl)methoxy]-5-[(2-hydroxy-3-morpholin-4-ylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide (CID 54140611) is 3-[(2,4-dimethylphenyl)methoxy]-5-[(2-hydroxy-3-morpholin-4-ylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)methoxy]-5-[(2-hydroxy-3-morpholin-4-ylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide?
The canonical SMILES for 3-[(2,4-dimethylphenyl)methoxy]-5-[(2-hydroxy-3-morpholin-4-ylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide is Cc1ccc(COc2nsc(NC(=O)NCC(O)CN3CCOCC3)c2C(N)=O)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylphenyl)methoxy]-5-[(2-hydroxy-3-morpholin-4-ylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide?
The InChIKey is OAVKJWIEBCCIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O5S/c1-13-3-4-15(14(2)9-13)12-31-19-17(18(22)28)20(32-25-19)24-21(29)23-10-16(27)11-26-5-7-30-8-6-26/h3-4,9,16,27H,5-8,10-12H2,1-2H3,(H2,22,28)(H2,23,24,29).
What are the key properties of 3-[(2,4-dimethylphenyl)methoxy]-5-[(2-hydroxy-3-morpholin-4-ylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide?
3-[(2,4-dimethylphenyl)methoxy]-5-[(2-hydroxy-3-morpholin-4-ylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide has a molecular weight of 463.56 g/mol, XLogP of 1.25, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenyl)methoxy]-5-[(2-hydroxy-3-morpholin-4-ylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 54140611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).