5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid

C20H25ClF2N4O5S — CID 18550904

IUPAC5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid
SMILESCC(C)(C)NCC(O)CCNC(=O)Nc1snc(OCc2cc(F)c(Cl)cc2F)c1C(=O)O
InChIInChI=1S/C20H25ClF2N4O5S/c1-20(2,3)25-8-11(28)4-5-24-19(31)26-17-15(18(29)30)16(27-33-17)32-9-10-6-14(23)12(21)7-13(10)22/h6-7,11,25,28H,4-5,8-9H2,1-3H3,(H,29,30)(H2,24,26,31)
InChIKeySMBWWARDGCJQJE-UHFFFAOYSA-N
MW506.96 g/mol
LogP3.61
Rot. Bonds10

About 5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid

5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid (PubChem CID 18550904) has the molecular formula C20H25ClF2N4O5S and a molecular weight of 506.96 g/mol. Its IUPAC name is 5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid
PubChem CID18550904
Molecular FormulaC20H25ClF2N4O5S
Molecular Weight506.96 g/mol
Exact Mass506.12
IUPAC Name5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid
SMILESCC(C)(C)NCC(O)CCNC(=O)Nc1snc(OCc2cc(F)c(Cl)cc2F)c1C(=O)O
InChIInChI=1S/C20H25ClF2N4O5S/c1-20(2,3)25-8-11(28)4-5-24-19(31)26-17-15(18(29)30)16(27-33-17)32-9-10-6-14(23)12(21)7-13(10)22/h6-7,11,25,28H,4-5,8-9H2,1-3H3,(H,29,30)(H2,24,26,31)
InChIKeySMBWWARDGCJQJE-UHFFFAOYSA-N
XLogP3.61
TPSA132.81 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.96
LogP ≤ 53.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(2-fluoro-4,6-dimethylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550282
3-[(4-chloro-2,5-difluorophenyl)methoxy]-5-[6-(4-methylpiperazin-1-yl)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550624
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550389
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550931
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[[3-hydroxy-5-(4-methylpiperazin-1-yl)pentyl]carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550215
5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 54215356
3-[(5-chloro-2-fluoro-4-methylphenyl)methoxy]-5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550471
3-[(2-fluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550546
5-[7-[4-(2-hydroxyethyl)piperazin-1-yl]heptylcarbamoylamino]-3-[(2,4,5-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550509
3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18550930
5-[2-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-yl)ethylcarbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 54110897
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-morpholin-4-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxamide
CID 54355050

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid (CID 18550904) is 5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid is CC(C)(C)NCC(O)CCNC(=O)Nc1snc(OCc2cc(F)c(Cl)cc2F)c1C(=O)O.
What is the InChIKey of 5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid?
The InChIKey is SMBWWARDGCJQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClF2N4O5S/c1-20(2,3)25-8-11(28)4-5-24-19(31)26-17-15(18(29)30)16(27-33-17)32-9-10-6-14(23)12(21)7-13(10)22/h6-7,11,25,28H,4-5,8-9H2,1-3H3,(H,29,30)(H2,24,26,31).
What are the key properties of 5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid?
5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid has a molecular weight of 506.96 g/mol, XLogP of 3.61, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).