(5S)-2-oxo-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide

C17H21N5O3S — CID 97284872

IUPAC(5S)-2-oxo-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide
SMILESO=C1NC[C@@]2(CCCN(C(=O)Nc3ccnn3Cc3cccs3)CC2)O1
InChIInChI=1S/C17H21N5O3S/c23-15(20-14-4-7-19-22(14)11-13-3-1-10-26-13)21-8-2-5-17(6-9-21)12-18-16(24)25-17/h1,3-4,7,10H,2,5-6,8-9,11-12H2,(H,18,24)(H,20,23)/t17-/m0/s1
InChIKeyLFJSQLKJCIDKFP-KRWDZBQOSA-N
MW375.45 g/mol
LogP2.49
Rot. Bonds3

About (5S)-2-oxo-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide

(5S)-2-oxo-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide (PubChem CID 97284872) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is (5S)-2-oxo-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide.

Molecular Properties

Compound Name(5S)-2-oxo-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide
PubChem CID97284872
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name(5S)-2-oxo-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide
SMILESO=C1NC[C@@]2(CCCN(C(=O)Nc3ccnn3Cc3cccs3)CC2)O1
InChIInChI=1S/C17H21N5O3S/c23-15(20-14-4-7-19-22(14)11-13-3-1-10-26-13)21-8-2-5-17(6-9-21)12-18-16(24)25-17/h1,3-4,7,10H,2,5-6,8-9,11-12H2,(H,18,24)(H,20,23)/t17-/m0/s1
InChIKeyLFJSQLKJCIDKFP-KRWDZBQOSA-N
XLogP2.49
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-oxo-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide?
The IUPAC name of (5S)-2-oxo-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide (CID 97284872) is (5S)-2-oxo-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide.
What is the SMILES notation for (5S)-2-oxo-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide?
The canonical SMILES for (5S)-2-oxo-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide is O=C1NC[C@@]2(CCCN(C(=O)Nc3ccnn3Cc3cccs3)CC2)O1.
What is the InChIKey of (5S)-2-oxo-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide?
The InChIKey is LFJSQLKJCIDKFP-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H21N5O3S/c23-15(20-14-4-7-19-22(14)11-13-3-1-10-26-13)21-8-2-5-17(6-9-21)12-18-16(24)25-17/h1,3-4,7,10H,2,5-6,8-9,11-12H2,(H,18,24)(H,20,23)/t17-/m0/s1.
What are the key properties of (5S)-2-oxo-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide?
(5S)-2-oxo-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-oxo-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide is sourced from PubChem (CID 97284872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).