(5S,9S)-N-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine

C16H21N3O2S — CID 124890554

IUPAC(5S,9S)-N-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESc1cc(-c2ccc(CN[C@H]3CCO[C@]4(CCSC4)C3)o2)[nH]n1
InChIInChI=1S/C16H21N3O2S/c1-2-15(14-3-6-18-19-14)21-13(1)10-17-12-4-7-20-16(9-12)5-8-22-11-16/h1-3,6,12,17H,4-5,7-11H2,(H,18,19)/t12-,16+/m0/s1
InChIKeyWJIKCTIQRGUGNT-BLLLJJGKSA-N
MW319.43 g/mol
LogP2.81
Rot. Bonds4

About (5S,9S)-N-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine

(5S,9S)-N-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine (PubChem CID 124890554) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is (5S,9S)-N-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine.

Molecular Properties

Compound Name(5S,9S)-N-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
PubChem CID124890554
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name(5S,9S)-N-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESc1cc(-c2ccc(CN[C@H]3CCO[C@]4(CCSC4)C3)o2)[nH]n1
InChIInChI=1S/C16H21N3O2S/c1-2-15(14-3-6-18-19-14)21-13(1)10-17-12-4-7-20-16(9-12)5-8-22-11-16/h1-3,6,12,17H,4-5,7-11H2,(H,18,19)/t12-,16+/m0/s1
InChIKeyWJIKCTIQRGUGNT-BLLLJJGKSA-N
XLogP2.81
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5S,9S)-N-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-N-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The IUPAC name of (5S,9S)-N-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine (CID 124890554) is (5S,9S)-N-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine.
What is the SMILES notation for (5S,9S)-N-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The canonical SMILES for (5S,9S)-N-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine is c1cc(-c2ccc(CN[C@H]3CCO[C@]4(CCSC4)C3)o2)[nH]n1.
What is the InChIKey of (5S,9S)-N-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The InChIKey is WJIKCTIQRGUGNT-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-2-15(14-3-6-18-19-14)21-13(1)10-17-12-4-7-20-16(9-12)5-8-22-11-16/h1-3,6,12,17H,4-5,7-11H2,(H,18,19)/t12-,16+/m0/s1.
What are the key properties of (5S,9S)-N-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
(5S,9S)-N-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine has a molecular weight of 319.43 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-N-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine is sourced from PubChem (CID 124890554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).