N-[(1-methylpyrazol-3-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine

C13H21N3OS — CID 81455044

IUPACN-[(1-methylpyrazol-3-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESCn1ccc(CNC2CCOC3(CCSC3)C2)n1
InChIInChI=1S/C13H21N3OS/c1-16-5-2-12(15-16)9-14-11-3-6-17-13(8-11)4-7-18-10-13/h2,5,11,14H,3-4,6-10H2,1H3
InChIKeyFYELGUOWFZAQOU-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.56
Rot. Bonds3

About N-[(1-methylpyrazol-3-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine

N-[(1-methylpyrazol-3-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine (PubChem CID 81455044) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is N-[(1-methylpyrazol-3-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine.

Molecular Properties

Compound NameN-[(1-methylpyrazol-3-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
PubChem CID81455044
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC NameN-[(1-methylpyrazol-3-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESCn1ccc(CNC2CCOC3(CCSC3)C2)n1
InChIInChI=1S/C13H21N3OS/c1-16-5-2-12(15-16)9-14-11-3-6-17-13(8-11)4-7-18-10-13/h2,5,11,14H,3-4,6-10H2,1H3
InChIKeyFYELGUOWFZAQOU-UHFFFAOYSA-N
XLogP1.56
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-methylpyrazol-3-yl)methyl]-5-oxaspiro[3.5]nonan-8-amine
CID 81434408
N-[(3-methyl-4-pyridinyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 114699889
N-(2-imidazol-1-ylethyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895433
N-[2-(1-methylimidazol-2-yl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79894810
(5S,9S)-N-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 124890554
N-[(1-methylpyrazol-3-yl)methyl]piperidin-4-amine
CID 82881493
N-[(2-methylpyrimidin-4-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79895637
(5R,9R)-N-[(3-methoxy-4-methylphenyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 124627329
N-[(1-methylcyclopropyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 107166637
(5R,9S)-N-(quinolin-8-ylmethyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 97234841
2-fluoro-6-[(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methyl]phenol
CID 136521458
1,1-dimethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)hydrazine
CID 83015202

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrazol-3-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The IUPAC name of N-[(1-methylpyrazol-3-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine (CID 81455044) is N-[(1-methylpyrazol-3-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine.
What is the SMILES notation for N-[(1-methylpyrazol-3-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The canonical SMILES for N-[(1-methylpyrazol-3-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine is Cn1ccc(CNC2CCOC3(CCSC3)C2)n1.
What is the InChIKey of N-[(1-methylpyrazol-3-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The InChIKey is FYELGUOWFZAQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-16-5-2-12(15-16)9-14-11-3-6-17-13(8-11)4-7-18-10-13/h2,5,11,14H,3-4,6-10H2,1H3.
What are the key properties of N-[(1-methylpyrazol-3-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
N-[(1-methylpyrazol-3-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine has a molecular weight of 267.40 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrazol-3-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine is sourced from PubChem (CID 81455044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).