(5S)-10-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane

C17H25N5OS — CID 97384951

IUPAC(5S)-10-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
SMILESCn1cc(CN2CCOC[C@@]3(CCN(Cc4nccs4)C3)C2)cn1
InChIInChI=1S/C17H25N5OS/c1-20-9-15(8-19-20)10-22-5-6-23-14-17(13-22)2-4-21(12-17)11-16-18-3-7-24-16/h3,7-9H,2,4-6,10-14H2,1H3/t17-/m1/s1
InChIKeyKBJNUIPOSUPNHB-QGZVFWFLSA-N
MW347.49 g/mol
LogP1.60
Rot. Bonds4

About (5S)-10-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane

(5S)-10-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane (PubChem CID 97384951) has the molecular formula C17H25N5OS and a molecular weight of 347.49 g/mol. Its IUPAC name is (5S)-10-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane.

Molecular Properties

Compound Name(5S)-10-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
PubChem CID97384951
Molecular FormulaC17H25N5OS
Molecular Weight347.49 g/mol
Exact Mass347.18
IUPAC Name(5S)-10-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
SMILESCn1cc(CN2CCOC[C@@]3(CCN(Cc4nccs4)C3)C2)cn1
InChIInChI=1S/C17H25N5OS/c1-20-9-15(8-19-20)10-22-5-6-23-14-17(13-22)2-4-21(12-17)11-16-18-3-7-24-16/h3,7-9H,2,4-6,10-14H2,1H3/t17-/m1/s1
InChIKeyKBJNUIPOSUPNHB-QGZVFWFLSA-N
XLogP1.60
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(5S)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole
CID 97370376
10-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131646488
10-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131660491
10-(5-methylpyrimidin-2-yl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 134070760
(5S)-10-methylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472248
(5R)-2-(oxan-4-yl)-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97384852
pyrazin-2-yl-[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone
CID 131641286
11-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155838289
(5S)-N-cyclopropyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide
CID 97392413
[(5R)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-2-ylmethanone
CID 97384979
[(5S)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-2-ylmethanone
CID 97384978
2-[[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,3-thiazole
CID 131645302

Frequently Asked Questions

What is the IUPAC name of (5S)-10-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane?
The IUPAC name of (5S)-10-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane (CID 97384951) is (5S)-10-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane.
What is the SMILES notation for (5S)-10-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane?
The canonical SMILES for (5S)-10-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane is Cn1cc(CN2CCOC[C@@]3(CCN(Cc4nccs4)C3)C2)cn1.
What is the InChIKey of (5S)-10-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane?
The InChIKey is KBJNUIPOSUPNHB-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H25N5OS/c1-20-9-15(8-19-20)10-22-5-6-23-14-17(13-22)2-4-21(12-17)11-16-18-3-7-24-16/h3,7-9H,2,4-6,10-14H2,1H3/t17-/m1/s1.
What are the key properties of (5S)-10-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane?
(5S)-10-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane has a molecular weight of 347.49 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-10-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane is sourced from PubChem (CID 97384951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).