(4S)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

C16H21N5O3 — CID 96578367

IUPAC(4S)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESc1cnc(-c2noc(CN[C@H]3CCOC4(CCOCC4)C3)n2)nc1
InChIInChI=1S/C16H21N5O3/c1-5-17-14(18-6-1)15-20-13(24-21-15)11-19-12-2-7-23-16(10-12)3-8-22-9-4-16/h1,5-6,12,19H,2-4,7-11H2/t12-/m0/s1
InChIKeyDTIKFBUWNROWJB-LBPRGKRZSA-N
MW331.38 g/mol
LogP1.34
Rot. Bonds4

About (4S)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

(4S)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 96578367) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is (4S)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound Name(4S)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID96578367
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name(4S)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESc1cnc(-c2noc(CN[C@H]3CCOC4(CCOCC4)C3)n2)nc1
InChIInChI=1S/C16H21N5O3/c1-5-17-14(18-6-1)15-20-13(24-21-15)11-19-12-2-7-23-16(10-12)3-8-22-9-4-16/h1,5-6,12,19H,2-4,7-11H2/t12-/m0/s1
InChIKeyDTIKFBUWNROWJB-LBPRGKRZSA-N
XLogP1.34
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 70775278
(4R)-N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96581370
N-[(3-methyl-2-pyridinyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79903039
(4S)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96580007
N-[(3-ethyl-2-pyridinyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 82737815
[3-[(1,9-dioxaspiro[5.5]undecan-4-ylamino)methyl]phenyl]methanol
CID 107230719
(4S)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96579517
4-[(1,9-dioxaspiro[5.5]undecan-4-ylamino)methyl]benzonitrile
CID 79902616
N-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 136559447
(4R)-N-[(3-phenylmethoxyphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96577043
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 106370958
N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]cyclopropanamine
CID 60837872

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of (4S)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (CID 96578367) is (4S)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for (4S)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for (4S)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is c1cnc(-c2noc(CN[C@H]3CCOC4(CCOCC4)C3)n2)nc1.
What is the InChIKey of (4S)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is DTIKFBUWNROWJB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-5-17-14(18-6-1)15-20-13(24-21-15)11-19-12-2-7-23-16(10-12)3-8-22-9-4-16/h1,5-6,12,19H,2-4,7-11H2/t12-/m0/s1.
What are the key properties of (4S)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
(4S)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 331.38 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 96578367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).