N-[[6-[[(7R,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-1,3-thiazol-2-amine

C25H28N6O2S — CID 87768523

IUPACN-[[6-[[(7R,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-1,3-thiazol-2-amine
SMILESc1cc(CNc2nccs2)nc(OC[C@@H]2CC[C@H]3CN(c4noc5ccccc45)CCN3C2)c1
InChIInChI=1S/C25H28N6O2S/c1-2-6-22-21(5-1)24(29-33-22)31-12-11-30-15-18(8-9-20(30)16-31)17-32-23-7-3-4-19(28-23)14-27-25-26-10-13-34-25/h1-7,10,13,18,20H,8-9,11-12,14-17H2,(H,26,27)/t18-,20+/m1/s1
InChIKeyVPVXDISLBNNAGB-QUCCMNQESA-N
MW476.61 g/mol
LogP4.27
Rot. Bonds7

About N-[[6-[[(7R,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-1,3-thiazol-2-amine

N-[[6-[[(7R,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-1,3-thiazol-2-amine (PubChem CID 87768523) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is N-[[6-[[(7R,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[6-[[(7R,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-1,3-thiazol-2-amine
PubChem CID87768523
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC NameN-[[6-[[(7R,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-1,3-thiazol-2-amine
SMILESc1cc(CNc2nccs2)nc(OC[C@@H]2CC[C@H]3CN(c4noc5ccccc45)CCN3C2)c1
InChIInChI=1S/C25H28N6O2S/c1-2-6-22-21(5-1)24(29-33-22)31-12-11-30-15-18(8-9-20(30)16-31)17-32-23-7-3-4-19(28-23)14-27-25-26-10-13-34-25/h1-7,10,13,18,20H,8-9,11-12,14-17H2,(H,26,27)/t18-,20+/m1/s1
InChIKeyVPVXDISLBNNAGB-QUCCMNQESA-N
XLogP4.27
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[[6-[[(7R,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-1,3-thiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[[(7R,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-1,3-thiazol-2-amine?
The IUPAC name of N-[[6-[[(7R,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-1,3-thiazol-2-amine (CID 87768523) is N-[[6-[[(7R,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[6-[[(7R,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[[6-[[(7R,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-1,3-thiazol-2-amine is c1cc(CNc2nccs2)nc(OC[C@@H]2CC[C@H]3CN(c4noc5ccccc45)CCN3C2)c1.
What is the InChIKey of N-[[6-[[(7R,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-1,3-thiazol-2-amine?
The InChIKey is VPVXDISLBNNAGB-QUCCMNQESA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-2-6-22-21(5-1)24(29-33-22)31-12-11-30-15-18(8-9-20(30)16-31)17-32-23-7-3-4-19(28-23)14-27-25-26-10-13-34-25/h1-7,10,13,18,20H,8-9,11-12,14-17H2,(H,26,27)/t18-,20+/m1/s1.
What are the key properties of N-[[6-[[(7R,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-1,3-thiazol-2-amine?
N-[[6-[[(7R,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-1,3-thiazol-2-amine has a molecular weight of 476.61 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[[(7R,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 87768523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).