[3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[ethyl(2-hydroxyethyl)amino]butylcarbamoylamino]-1,2-thiazol-4-yl] carbamate

C21H29F2N5O5S — CID 66670911

IUPAC[3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[ethyl(2-hydroxyethyl)amino]butylcarbamoylamino]-1,2-thiazol-4-yl] carbamate
SMILESCCN(CCO)CCCCNC(=O)Nc1snc(OCc2cc(F)c(C)cc2F)c1OC(N)=O
InChIInChI=1S/C21H29F2N5O5S/c1-3-28(8-9-29)7-5-4-6-25-21(31)26-19-17(33-20(24)30)18(27-34-19)32-12-14-11-15(22)13(2)10-16(14)23/h10-11,29H,3-9,12H2,1-2H3,(H2,24,30)(H2,25,26,31)
InChIKeyJNOHSLXVCFKFLU-UHFFFAOYSA-N
MW501.56 g/mol
LogP2.98
Rot. Bonds13

About [3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[ethyl(2-hydroxyethyl)amino]butylcarbamoylamino]-1,2-thiazol-4-yl] carbamate

[3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[ethyl(2-hydroxyethyl)amino]butylcarbamoylamino]-1,2-thiazol-4-yl] carbamate (PubChem CID 66670911) has the molecular formula C21H29F2N5O5S and a molecular weight of 501.56 g/mol. Its IUPAC name is [3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[ethyl(2-hydroxyethyl)amino]butylcarbamoylamino]-1,2-thiazol-4-yl] carbamate.

Molecular Properties

Compound Name[3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[ethyl(2-hydroxyethyl)amino]butylcarbamoylamino]-1,2-thiazol-4-yl] carbamate
PubChem CID66670911
Molecular FormulaC21H29F2N5O5S
Molecular Weight501.56 g/mol
Exact Mass501.19
IUPAC Name[3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[ethyl(2-hydroxyethyl)amino]butylcarbamoylamino]-1,2-thiazol-4-yl] carbamate
SMILESCCN(CCO)CCCCNC(=O)Nc1snc(OCc2cc(F)c(C)cc2F)c1OC(N)=O
InChIInChI=1S/C21H29F2N5O5S/c1-3-28(8-9-29)7-5-4-6-25-21(31)26-19-17(33-20(24)30)18(27-34-19)32-12-14-11-15(22)13(2)10-16(14)23/h10-11,29H,3-9,12H2,1-2H3,(H2,24,30)(H2,25,26,31)
InChIKeyJNOHSLXVCFKFLU-UHFFFAOYSA-N
XLogP2.98
TPSA139.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[ethyl(2-hydroxyethyl)amino]butylcarbamoylamino]-1,2-thiazol-4-yl] carbamate?
The IUPAC name of [3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[ethyl(2-hydroxyethyl)amino]butylcarbamoylamino]-1,2-thiazol-4-yl] carbamate (CID 66670911) is [3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[ethyl(2-hydroxyethyl)amino]butylcarbamoylamino]-1,2-thiazol-4-yl] carbamate.
What is the SMILES notation for [3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[ethyl(2-hydroxyethyl)amino]butylcarbamoylamino]-1,2-thiazol-4-yl] carbamate?
The canonical SMILES for [3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[ethyl(2-hydroxyethyl)amino]butylcarbamoylamino]-1,2-thiazol-4-yl] carbamate is CCN(CCO)CCCCNC(=O)Nc1snc(OCc2cc(F)c(C)cc2F)c1OC(N)=O.
What is the InChIKey of [3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[ethyl(2-hydroxyethyl)amino]butylcarbamoylamino]-1,2-thiazol-4-yl] carbamate?
The InChIKey is JNOHSLXVCFKFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N5O5S/c1-3-28(8-9-29)7-5-4-6-25-21(31)26-19-17(33-20(24)30)18(27-34-19)32-12-14-11-15(22)13(2)10-16(14)23/h10-11,29H,3-9,12H2,1-2H3,(H2,24,30)(H2,25,26,31).
What are the key properties of [3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[ethyl(2-hydroxyethyl)amino]butylcarbamoylamino]-1,2-thiazol-4-yl] carbamate?
[3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[ethyl(2-hydroxyethyl)amino]butylcarbamoylamino]-1,2-thiazol-4-yl] carbamate has a molecular weight of 501.56 g/mol, XLogP of 2.98, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[ethyl(2-hydroxyethyl)amino]butylcarbamoylamino]-1,2-thiazol-4-yl] carbamate is sourced from PubChem (CID 66670911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).