5-[2-(butan-2-ylamino)ethylcarbamoylamino]-3-[[2-(fluoromethyl)phenyl]methoxy]-1,2-thiazole-4-carboxamide

C19H26FN5O3S — CID 68507353

IUPAC5-[2-(butan-2-ylamino)ethylcarbamoylamino]-3-[[2-(fluoromethyl)phenyl]methoxy]-1,2-thiazole-4-carboxamide
SMILESCCC(C)NCCNC(=O)Nc1snc(OCc2ccccc2CF)c1C(N)=O
InChIInChI=1S/C19H26FN5O3S/c1-3-12(2)22-8-9-23-19(27)24-18-15(16(21)26)17(25-29-18)28-11-14-7-5-4-6-13(14)10-20/h4-7,12,22H,3,8-11H2,1-2H3,(H2,21,26)(H2,23,24,27)
InChIKeyODTGPLPZPDQNJP-UHFFFAOYSA-N
MW423.51 g/mol
LogP2.80
Rot. Bonds11

About 5-[2-(butan-2-ylamino)ethylcarbamoylamino]-3-[[2-(fluoromethyl)phenyl]methoxy]-1,2-thiazole-4-carboxamide

5-[2-(butan-2-ylamino)ethylcarbamoylamino]-3-[[2-(fluoromethyl)phenyl]methoxy]-1,2-thiazole-4-carboxamide (PubChem CID 68507353) has the molecular formula C19H26FN5O3S and a molecular weight of 423.51 g/mol. Its IUPAC name is 5-[2-(butan-2-ylamino)ethylcarbamoylamino]-3-[[2-(fluoromethyl)phenyl]methoxy]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[2-(butan-2-ylamino)ethylcarbamoylamino]-3-[[2-(fluoromethyl)phenyl]methoxy]-1,2-thiazole-4-carboxamide
PubChem CID68507353
Molecular FormulaC19H26FN5O3S
Molecular Weight423.51 g/mol
Exact Mass423.17
IUPAC Name5-[2-(butan-2-ylamino)ethylcarbamoylamino]-3-[[2-(fluoromethyl)phenyl]methoxy]-1,2-thiazole-4-carboxamide
SMILESCCC(C)NCCNC(=O)Nc1snc(OCc2ccccc2CF)c1C(N)=O
InChIInChI=1S/C19H26FN5O3S/c1-3-12(2)22-8-9-23-19(27)24-18-15(16(21)26)17(25-29-18)28-11-14-7-5-4-6-13(14)10-20/h4-7,12,22H,3,8-11H2,1-2H3,(H2,21,26)(H2,23,24,27)
InChIKeyODTGPLPZPDQNJP-UHFFFAOYSA-N
XLogP2.80
TPSA118.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(cyclopropylmethylcarbamoylamino)-3-[[2-(fluoromethyl)phenyl]methoxy]-1,2-thiazole-4-carboxamide
CID 68505945
3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54354550
3-[(2,3-difluoro-4-methylphenyl)methoxy]-5-(2-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54031562
3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54090381
3-[[2,5-bis(fluoromethyl)phenyl]methoxy]-5-[3-(cyclopropylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 68509566
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[3-(pyridin-2-ylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 54485579
3-[(2,5-dichlorophenyl)methoxy]-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54422898
3-[(3-fluoro-2,4-dimethylphenyl)methoxy]-5-(2-morpholin-4-ylethylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54266523
5-[2-(2-chlorophenyl)ethylcarbamoylamino]-3-(pyridin-3-ylmethoxy)-1,2-thiazole-4-carboxamide
CID 10365483
3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 54230900
3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(4-morpholin-4-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54302571
3-[[3-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 171829806

Frequently Asked Questions

What is the IUPAC name of 5-[2-(butan-2-ylamino)ethylcarbamoylamino]-3-[[2-(fluoromethyl)phenyl]methoxy]-1,2-thiazole-4-carboxamide?
The IUPAC name of 5-[2-(butan-2-ylamino)ethylcarbamoylamino]-3-[[2-(fluoromethyl)phenyl]methoxy]-1,2-thiazole-4-carboxamide (CID 68507353) is 5-[2-(butan-2-ylamino)ethylcarbamoylamino]-3-[[2-(fluoromethyl)phenyl]methoxy]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 5-[2-(butan-2-ylamino)ethylcarbamoylamino]-3-[[2-(fluoromethyl)phenyl]methoxy]-1,2-thiazole-4-carboxamide?
The canonical SMILES for 5-[2-(butan-2-ylamino)ethylcarbamoylamino]-3-[[2-(fluoromethyl)phenyl]methoxy]-1,2-thiazole-4-carboxamide is CCC(C)NCCNC(=O)Nc1snc(OCc2ccccc2CF)c1C(N)=O.
What is the InChIKey of 5-[2-(butan-2-ylamino)ethylcarbamoylamino]-3-[[2-(fluoromethyl)phenyl]methoxy]-1,2-thiazole-4-carboxamide?
The InChIKey is ODTGPLPZPDQNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O3S/c1-3-12(2)22-8-9-23-19(27)24-18-15(16(21)26)17(25-29-18)28-11-14-7-5-4-6-13(14)10-20/h4-7,12,22H,3,8-11H2,1-2H3,(H2,21,26)(H2,23,24,27).
What are the key properties of 5-[2-(butan-2-ylamino)ethylcarbamoylamino]-3-[[2-(fluoromethyl)phenyl]methoxy]-1,2-thiazole-4-carboxamide?
5-[2-(butan-2-ylamino)ethylcarbamoylamino]-3-[[2-(fluoromethyl)phenyl]methoxy]-1,2-thiazole-4-carboxamide has a molecular weight of 423.51 g/mol, XLogP of 2.80, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(butan-2-ylamino)ethylcarbamoylamino]-3-[[2-(fluoromethyl)phenyl]methoxy]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 68507353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).