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

C22H27ClF2N6O3S — CID 54110897

About 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

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 (PubChem CID 54110897) has the molecular formula C22H27ClF2N6O3S and a molecular weight of 529.01 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 54110897
• Molecular Formula: C22H27ClF2N6O3S
• Molecular Weight: 529.01 g/mol
• Exact Mass: 528.15
• IUPAC Name: 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
• SMILES: NC(=O)c1c(OCc2cc(F)c(Cl)cc2F)nsc1NC(=O)NCCC1CCC2CNCCN2C1
• InChI: InChI=1S/C22H27ClF2N6O3S/c23-15-8-16(24)13(7-17(15)25)11-34-20-18(19(26)32)21(35-30-20)29-22(33)28-4-3-12-1-2-14-9-27-5-6-31(14)10-12/h7-8,12,14,27H,1-6,9-11H2,(H2,26,32)(H2,28,29,33)
• InChIKey: NGZYSVVTYHVYKQ-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 121.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.01
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is NC(=O)c1c(OCc2cc(F)c(Cl)cc2F)nsc1NC(=O)NCCC1CCC2CNCCN2C1.

What is the InChIKey of 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?

The InChIKey is NGZYSVVTYHVYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF2N6O3S/c23-15-8-16(24)13(7-17(15)25)11-34-20-18(19(26)32)21(35-30-20)29-22(33)28-4-3-12-1-2-14-9-27-5-6-31(14)10-12/h7-8,12,14,27H,1-6,9-11H2,(H2,26,32)(H2,28,29,33).

What are the key properties of 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?

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 has a molecular weight of 529.01 g/mol, XLogP of 2.95, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 54110897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).