N-[(4-propylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl)methyl]pyridin-3-amine

C16H25N3O3S — CID 134074402

IUPACN-[(4-propylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl)methyl]pyridin-3-amine
SMILESCCCS(=O)(=O)N1CCOC2C(CNc3cccnc3)CCC21
InChIInChI=1S/C16H25N3O3S/c1-2-10-23(20,21)19-8-9-22-16-13(5-6-15(16)19)11-18-14-4-3-7-17-12-14/h3-4,7,12-13,15-16,18H,2,5-6,8-11H2,1H3
InChIKeyVVXFYMRHJNKJEJ-UHFFFAOYSA-N
MW339.46 g/mol
LogP1.71
Rot. Bonds6

About N-[(4-propylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl)methyl]pyridin-3-amine

N-[(4-propylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl)methyl]pyridin-3-amine (PubChem CID 134074402) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is N-[(4-propylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl)methyl]pyridin-3-amine.

Molecular Properties

Compound NameN-[(4-propylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl)methyl]pyridin-3-amine
PubChem CID134074402
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC NameN-[(4-propylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl)methyl]pyridin-3-amine
SMILESCCCS(=O)(=O)N1CCOC2C(CNc3cccnc3)CCC21
InChIInChI=1S/C16H25N3O3S/c1-2-10-23(20,21)19-8-9-22-16-13(5-6-15(16)19)11-18-14-4-3-7-17-12-14/h3-4,7,12-13,15-16,18H,2,5-6,8-11H2,1H3
InChIKeyVVXFYMRHJNKJEJ-UHFFFAOYSA-N
XLogP1.71
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(4-propylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl)methyl]pyridin-3-amine with MolForge

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Related Compounds

pyridin-3-yl-[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
CID 131659280
N-[[(4aS,7aS)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine
CID 133144979
[(4aS,7S,7aR)-7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone
CID 124520938
N-[[(4aS,7S,7aS)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine
CID 124792814
N-[[4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;2,2,2-trifluoroacetic acid
CID 155842460
[(4aR,7R,7aR)-7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(thiadiazol-4-yl)methanone
CID 97403612
[(4aS,7R,7aR)-7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(thiadiazol-4-yl)methanone
CID 97403613
pyridin-3-yl-[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155862021
N-[[4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155862783
[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(thiadiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155844290
(4aR,7R,7aR)-7-ethoxy-4-pyridin-3-ylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124826527
(4aS,7S,7aR)-4-methylsulfonyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365943

Frequently Asked Questions

What is the IUPAC name of N-[(4-propylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl)methyl]pyridin-3-amine?
The IUPAC name of N-[(4-propylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl)methyl]pyridin-3-amine (CID 134074402) is N-[(4-propylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl)methyl]pyridin-3-amine.
What is the SMILES notation for N-[(4-propylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl)methyl]pyridin-3-amine?
The canonical SMILES for N-[(4-propylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl)methyl]pyridin-3-amine is CCCS(=O)(=O)N1CCOC2C(CNc3cccnc3)CCC21.
What is the InChIKey of N-[(4-propylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl)methyl]pyridin-3-amine?
The InChIKey is VVXFYMRHJNKJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-2-10-23(20,21)19-8-9-22-16-13(5-6-15(16)19)11-18-14-4-3-7-17-12-14/h3-4,7,12-13,15-16,18H,2,5-6,8-11H2,1H3.
What are the key properties of N-[(4-propylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl)methyl]pyridin-3-amine?
N-[(4-propylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl)methyl]pyridin-3-amine has a molecular weight of 339.46 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-propylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl)methyl]pyridin-3-amine is sourced from PubChem (CID 134074402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).