1H-pyrrol-2-yl-[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone

C17H22N4O2S — CID 134070761

IUPAC1H-pyrrol-2-yl-[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone
SMILESO=C(c1ccc[nH]1)N1CCOCC2(CCN(Cc3nccs3)C2)C1
InChIInChI=1S/C17H22N4O2S/c22-16(14-2-1-4-18-14)21-7-8-23-13-17(12-21)3-6-20(11-17)10-15-19-5-9-24-15/h1-2,4-5,9,18H,3,6-8,10-13H2
InChIKeyXWNFCKJGHGHDOJ-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.84
Rot. Bonds3

About 1H-pyrrol-2-yl-[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone

1H-pyrrol-2-yl-[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone (PubChem CID 134070761) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 1H-pyrrol-2-yl-[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone.

Molecular Properties

Compound Name1H-pyrrol-2-yl-[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone
PubChem CID134070761
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name1H-pyrrol-2-yl-[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone
SMILESO=C(c1ccc[nH]1)N1CCOCC2(CCN(Cc3nccs3)C2)C1
InChIInChI=1S/C17H22N4O2S/c22-16(14-2-1-4-18-14)21-7-8-23-13-17(12-21)3-6-20(11-17)10-15-19-5-9-24-15/h1-2,4-5,9,18H,3,6-8,10-13H2
InChIKeyXWNFCKJGHGHDOJ-UHFFFAOYSA-N
XLogP1.84
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(5S)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-2-ylmethanone
CID 97384978
[(5R)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-2-ylmethanone
CID 97384979
pyrazin-2-yl-[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone
CID 131641286
(5S)-N-cyclopropyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide
CID 97392413
pyrrolidin-1-yl-[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid
CID 155848604
(5S)-10-methylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472248
[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 131684482
10-(5-methylpyrimidin-2-yl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 134070760
[11-(5-fluoropyrimidin-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(1H-pyrrol-2-yl)methanone
CID 134070429
[(3R)-oxolan-3-yl]-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 97449429
(5S)-10-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97384951
(5R)-2-(oxan-4-yl)-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97384852

Frequently Asked Questions

What is the IUPAC name of 1H-pyrrol-2-yl-[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone?
The IUPAC name of 1H-pyrrol-2-yl-[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone (CID 134070761) is 1H-pyrrol-2-yl-[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone.
What is the SMILES notation for 1H-pyrrol-2-yl-[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone?
The canonical SMILES for 1H-pyrrol-2-yl-[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone is O=C(c1ccc[nH]1)N1CCOCC2(CCN(Cc3nccs3)C2)C1.
What is the InChIKey of 1H-pyrrol-2-yl-[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone?
The InChIKey is XWNFCKJGHGHDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c22-16(14-2-1-4-18-14)21-7-8-23-13-17(12-21)3-6-20(11-17)10-15-19-5-9-24-15/h1-2,4-5,9,18H,3,6-8,10-13H2.
What are the key properties of 1H-pyrrol-2-yl-[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone?
1H-pyrrol-2-yl-[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone has a molecular weight of 346.46 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrol-2-yl-[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone is sourced from PubChem (CID 134070761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).