N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine

C16H26N4OS — CID 75472303

IUPACN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine
SMILESc1csc(N2CCC(NCC3CN4CCCC4CO3)CC2)n1
InChIInChI=1S/C16H26N4OS/c1-2-14-12-21-15(11-20(14)6-1)10-18-13-3-7-19(8-4-13)16-17-5-9-22-16/h5,9,13-15,18H,1-4,6-8,10-12H2
InChIKeyRWSGTOYPMBCUBH-UHFFFAOYSA-N
MW322.48 g/mol
LogP1.56
Rot. Bonds4

About N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine (PubChem CID 75472303) has the molecular formula C16H26N4OS and a molecular weight of 322.48 g/mol. Its IUPAC name is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine.

Molecular Properties

Compound NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine
PubChem CID75472303
Molecular FormulaC16H26N4OS
Molecular Weight322.48 g/mol
Exact Mass322.18
IUPAC NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine
SMILESc1csc(N2CCC(NCC3CN4CCCC4CO3)CC2)n1
InChIInChI=1S/C16H26N4OS/c1-2-14-12-21-15(11-20(14)6-1)10-18-13-3-7-19(8-4-13)16-17-5-9-22-16/h5,9,13-15,18H,1-4,6-8,10-12H2
InChIKeyRWSGTOYPMBCUBH-UHFFFAOYSA-N
XLogP1.56
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine?
The IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine (CID 75472303) is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine.
What is the SMILES notation for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine?
The canonical SMILES for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine is c1csc(N2CCC(NCC3CN4CCCC4CO3)CC2)n1.
What is the InChIKey of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine?
The InChIKey is RWSGTOYPMBCUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4OS/c1-2-14-12-21-15(11-20(14)6-1)10-18-13-3-7-19(8-4-13)16-17-5-9-22-16/h5,9,13-15,18H,1-4,6-8,10-12H2.
What are the key properties of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine?
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine has a molecular weight of 322.48 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine is sourced from PubChem (CID 75472303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).