3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(5-hydroxypentylcarbamoylamino)-1,2-thiazole-4-carboxamide

C17H19ClF2N4O4S — CID 69228022

IUPAC3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(5-hydroxypentylcarbamoylamino)-1,2-thiazole-4-carboxamide
SMILESNC(=O)c1c(OCc2c(F)cc(Cl)cc2F)nsc1NC(=O)NCCCCCO
InChIInChI=1S/C17H19ClF2N4O4S/c18-9-6-11(19)10(12(20)7-9)8-28-15-13(14(21)26)16(29-24-15)23-17(27)22-4-2-1-3-5-25/h6-7,25H,1-5,8H2,(H2,21,26)(H2,22,23,27)
InChIKeyNFMOVPSJJKISNE-UHFFFAOYSA-N
MW448.88 g/mol
LogP3.04
Rot. Bonds10

About 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(5-hydroxypentylcarbamoylamino)-1,2-thiazole-4-carboxamide

3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(5-hydroxypentylcarbamoylamino)-1,2-thiazole-4-carboxamide (PubChem CID 69228022) has the molecular formula C17H19ClF2N4O4S and a molecular weight of 448.88 g/mol. Its IUPAC name is 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(5-hydroxypentylcarbamoylamino)-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(5-hydroxypentylcarbamoylamino)-1,2-thiazole-4-carboxamide
PubChem CID69228022
Molecular FormulaC17H19ClF2N4O4S
Molecular Weight448.88 g/mol
Exact Mass448.08
IUPAC Name3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(5-hydroxypentylcarbamoylamino)-1,2-thiazole-4-carboxamide
SMILESNC(=O)c1c(OCc2c(F)cc(Cl)cc2F)nsc1NC(=O)NCCCCCO
InChIInChI=1S/C17H19ClF2N4O4S/c18-9-6-11(19)10(12(20)7-9)8-28-15-13(14(21)26)16(29-24-15)23-17(27)22-4-2-1-3-5-25/h6-7,25H,1-5,8H2,(H2,21,26)(H2,22,23,27)
InChIKeyNFMOVPSJJKISNE-UHFFFAOYSA-N
XLogP3.04
TPSA126.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.88
LogP ≤ 53.04
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

3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(3-hydroxypiperidin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 54217121
3-[(2,5-dichlorophenyl)methoxy]-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54422898
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(pyridin-4-ylamino)butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550666
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18549890
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[5-(4-methylpiperazin-1-yl)pentylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18549885
CID 123470642
CID 123470642
5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 54347579
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(cyclopropylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550176
3-[(2,6-difluoro-4-methylideneboranylphenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 144720618
5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 54215356
CID 176945054
CID 176945054
5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 10052189

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(5-hydroxypentylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The IUPAC name of 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(5-hydroxypentylcarbamoylamino)-1,2-thiazole-4-carboxamide (CID 69228022) is 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(5-hydroxypentylcarbamoylamino)-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(5-hydroxypentylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The canonical SMILES for 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(5-hydroxypentylcarbamoylamino)-1,2-thiazole-4-carboxamide is NC(=O)c1c(OCc2c(F)cc(Cl)cc2F)nsc1NC(=O)NCCCCCO.
What is the InChIKey of 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(5-hydroxypentylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The InChIKey is NFMOVPSJJKISNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF2N4O4S/c18-9-6-11(19)10(12(20)7-9)8-28-15-13(14(21)26)16(29-24-15)23-17(27)22-4-2-1-3-5-25/h6-7,25H,1-5,8H2,(H2,21,26)(H2,22,23,27).
What are the key properties of 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(5-hydroxypentylcarbamoylamino)-1,2-thiazole-4-carboxamide?
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(5-hydroxypentylcarbamoylamino)-1,2-thiazole-4-carboxamide has a molecular weight of 448.88 g/mol, XLogP of 3.04, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(5-hydroxypentylcarbamoylamino)-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 69228022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).