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

C21H25ClF2N6O3S — CID 68509194

IUPAC5-(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
SMILESNC(=O)c1c(OCc2cc(F)c(Cl)cc2F)nsc1NC(=O)NCC1CCC2CNCCN2C1
InChIInChI=1S/C21H25ClF2N6O3S/c22-14-6-15(23)12(5-16(14)24)10-33-19-17(18(25)31)20(34-29-19)28-21(32)27-7-11-1-2-13-8-26-3-4-30(13)9-11/h5-6,11,13,26H,1-4,7-10H2,(H2,25,31)(H2,27,28,32)
InChIKeyYKSKIZPSIQNNOI-UHFFFAOYSA-N
MW514.99 g/mol
LogP2.56
Rot. Bonds7

About 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

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 (PubChem CID 68509194) has the molecular formula C21H25ClF2N6O3S and a molecular weight of 514.99 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-[(4-chloro-2,5-difluorophenyl)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-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxamide
PubChem CID68509194
Molecular FormulaC21H25ClF2N6O3S
Molecular Weight514.99 g/mol
Exact Mass514.14
IUPAC Name5-(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
SMILESNC(=O)c1c(OCc2cc(F)c(Cl)cc2F)nsc1NC(=O)NCC1CCC2CNCCN2C1
InChIInChI=1S/C21H25ClF2N6O3S/c22-14-6-15(23)12(5-16(14)24)10-33-19-17(18(25)31)20(34-29-19)28-21(32)27-7-11-1-2-13-8-26-3-4-30(13)9-11/h5-6,11,13,26H,1-4,7-10H2,(H2,25,31)(H2,27,28,32)
InChIKeyYKSKIZPSIQNNOI-UHFFFAOYSA-N
XLogP2.56
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.99
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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-[(4-chloro-2,5-difluorophenyl)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-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxamide (CID 68509194) is 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.
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-[(4-chloro-2,5-difluorophenyl)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-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxamide is NC(=O)c1c(OCc2cc(F)c(Cl)cc2F)nsc1NC(=O)NCC1CCC2CNCCN2C1.
What is the InChIKey of 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?
The InChIKey is YKSKIZPSIQNNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF2N6O3S/c22-14-6-15(23)12(5-16(14)24)10-33-19-17(18(25)31)20(34-29-19)28-21(32)27-7-11-1-2-13-8-26-3-4-30(13)9-11/h5-6,11,13,26H,1-4,7-10H2,(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-[(4-chloro-2,5-difluorophenyl)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-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxamide has a molecular weight of 514.99 g/mol, XLogP of 2.56, 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-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 68509194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).