3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxamide

C20H25F2N5O3S — CID 141230704

IUPAC3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxamide
SMILESCc1cc(F)c(COc2nsc(NC(=O)NCCN3CCCC3C)c2C(N)=O)c(F)c1
InChIInChI=1S/C20H25F2N5O3S/c1-11-8-14(21)13(15(22)9-11)10-30-18-16(17(23)28)19(31-26-18)25-20(29)24-5-7-27-6-3-4-12(27)2/h8-9,12H,3-7,10H2,1-2H3,(H2,23,28)(H2,24,25,29)
InChIKeyXFSFYVFCNKFJAP-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.01
Rot. Bonds8

About 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxamide

3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxamide (PubChem CID 141230704) has the molecular formula C20H25F2N5O3S and a molecular weight of 453.52 g/mol. Its IUPAC name is 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxamide
PubChem CID141230704
Molecular FormulaC20H25F2N5O3S
Molecular Weight453.52 g/mol
Exact Mass453.16
IUPAC Name3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxamide
SMILESCc1cc(F)c(COc2nsc(NC(=O)NCCN3CCCC3C)c2C(N)=O)c(F)c1
InChIInChI=1S/C20H25F2N5O3S/c1-11-8-14(21)13(15(22)9-11)10-30-18-16(17(23)28)19(31-26-18)25-20(29)24-5-7-27-6-3-4-12(27)2/h8-9,12H,3-7,10H2,1-2H3,(H2,23,28)(H2,24,25,29)
InChIKeyXFSFYVFCNKFJAP-UHFFFAOYSA-N
XLogP3.01
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 141230705
3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 68507853
3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(methoxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18549910
CID 123470642
CID 123470642
3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 139915990
5-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]-3-(pyridin-3-ylmethoxy)-1,2-thiazole-4-carboxamide
CID 10094351
5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 10052189
CID 176945054
CID 176945054
3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18550930
phenyl N-[4-carbamoyl-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazol-5-yl]carbamate
CID 11384589
bis(3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide);2-hydroxypropane-1,2,3-tricarboxylic acid
CID 10148684
5-(3-imidazol-1-ylpropylcarbamoylamino)-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 54476126

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxamide?
The IUPAC name of 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxamide (CID 141230704) is 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxamide?
The canonical SMILES for 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxamide is Cc1cc(F)c(COc2nsc(NC(=O)NCCN3CCCC3C)c2C(N)=O)c(F)c1.
What is the InChIKey of 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxamide?
The InChIKey is XFSFYVFCNKFJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N5O3S/c1-11-8-14(21)13(15(22)9-11)10-30-18-16(17(23)28)19(31-26-18)25-20(29)24-5-7-27-6-3-4-12(27)2/h8-9,12H,3-7,10H2,1-2H3,(H2,23,28)(H2,24,25,29).
What are the key properties of 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxamide?
3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxamide has a molecular weight of 453.52 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 141230704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).