5-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-ylmethylcarbamoylamino)-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide

C22H28F2N6O3S — CID 68509451

IUPAC5-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-ylmethylcarbamoylamino)-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
SMILESCc1cc(F)c(COc2nsc(NC(=O)NCC3CCC4CNCCN4C3)c2C(N)=O)cc1F
InChIInChI=1S/C22H28F2N6O3S/c1-12-6-17(24)14(7-16(12)23)11-33-20-18(19(25)31)21(34-29-20)28-22(32)27-8-13-2-3-15-9-26-4-5-30(15)10-13/h6-7,13,15,26H,2-5,8-11H2,1H3,(H2,25,31)(H2,27,28,32)
InChIKeyHCHDFEIPJXWFMK-UHFFFAOYSA-N
MW494.57 g/mol
LogP2.21
Rot. Bonds7

About 5-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-ylmethylcarbamoylamino)-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide

5-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-ylmethylcarbamoylamino)-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide (PubChem CID 68509451) has the molecular formula C22H28F2N6O3S and a molecular weight of 494.57 g/mol. Its IUPAC name is 5-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-ylmethylcarbamoylamino)-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-ylmethylcarbamoylamino)-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
PubChem CID68509451
Molecular FormulaC22H28F2N6O3S
Molecular Weight494.57 g/mol
Exact Mass494.19
IUPAC Name5-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-ylmethylcarbamoylamino)-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
SMILESCc1cc(F)c(COc2nsc(NC(=O)NCC3CCC4CNCCN4C3)c2C(N)=O)cc1F
InChIInChI=1S/C22H28F2N6O3S/c1-12-6-17(24)14(7-16(12)23)11-33-20-18(19(25)31)21(34-29-20)28-22(32)27-8-13-2-3-15-9-26-4-5-30(15)10-13/h6-7,13,15,26H,2-5,8-11H2,1H3,(H2,25,31)(H2,27,28,32)
InChIKeyHCHDFEIPJXWFMK-UHFFFAOYSA-N
XLogP2.21
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-ylmethylcarbamoylamino)-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide with MolForge

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Related Compounds

5-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-ylmethylcarbamoylamino)-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 68509194
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
[4-carbamoyl-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazol-5-yl]carbamic acid
CID 18550113
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-morpholin-4-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxamide
CID 54355050
5-(cyclopropylmethylcarbamoylamino)-3-[[2-(fluoromethyl)phenyl]methoxy]-1,2-thiazole-4-carboxamide
CID 68505945
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-imidazol-1-yl-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide
CID 54545788
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[3-(pyridin-2-ylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 54485579
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550931
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550389
3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-(3-piperazin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 171829727
3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 171830008
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 5-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-ylmethylcarbamoylamino)-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide?
The IUPAC name of 5-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-ylmethylcarbamoylamino)-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide (CID 68509451) is 5-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-ylmethylcarbamoylamino)-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 5-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-ylmethylcarbamoylamino)-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide?
The canonical SMILES for 5-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-ylmethylcarbamoylamino)-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide is Cc1cc(F)c(COc2nsc(NC(=O)NCC3CCC4CNCCN4C3)c2C(N)=O)cc1F.
What is the InChIKey of 5-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-ylmethylcarbamoylamino)-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide?
The InChIKey is HCHDFEIPJXWFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N6O3S/c1-12-6-17(24)14(7-16(12)23)11-33-20-18(19(25)31)21(34-29-20)28-22(32)27-8-13-2-3-15-9-26-4-5-30(15)10-13/h6-7,13,15,26H,2-5,8-11H2,1H3,(H2,25,31)(H2,27,28,32).
What are the key properties of 5-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-ylmethylcarbamoylamino)-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide?
5-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-ylmethylcarbamoylamino)-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 2.21, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-ylmethylcarbamoylamino)-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 68509451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).