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

C17H25N5OS — CID 97472098

IUPAC(5S)-2-[(1-methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
SMILESCn1ccnc1CN1CC[C@]2(COCCN(Cc3nccs3)C2)C1
InChIInChI=1S/C17H25N5OS/c1-20-6-3-18-15(20)10-21-5-2-17(12-21)13-22(7-8-23-14-17)11-16-19-4-9-24-16/h3-4,6,9H,2,5,7-8,10-14H2,1H3/t17-/m0/s1
InChIKeyAPDPZKCBTHHQMM-KRWDZBQOSA-N
MW347.49 g/mol
LogP1.60
Rot. Bonds4

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

(5S)-2-[(1-methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane (PubChem CID 97472098) has the molecular formula C17H25N5OS and a molecular weight of 347.49 g/mol. Its IUPAC name is (5S)-2-[(1-methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane.

Molecular Properties

Compound Name(5S)-2-[(1-methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
PubChem CID97472098
Molecular FormulaC17H25N5OS
Molecular Weight347.49 g/mol
Exact Mass347.18
IUPAC Name(5S)-2-[(1-methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
SMILESCn1ccnc1CN1CC[C@]2(COCCN(Cc3nccs3)C2)C1
InChIInChI=1S/C17H25N5OS/c1-20-6-3-18-15(20)10-21-5-2-17(12-21)13-22(7-8-23-14-17)11-16-19-4-9-24-16/h3-4,6,9H,2,5,7-8,10-14H2,1H3/t17-/m0/s1
InChIKeyAPDPZKCBTHHQMM-KRWDZBQOSA-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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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(1-methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane?
The IUPAC name of (5S)-2-[(1-methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane (CID 97472098) is (5S)-2-[(1-methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane.
What is the SMILES notation for (5S)-2-[(1-methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane?
The canonical SMILES for (5S)-2-[(1-methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane is Cn1ccnc1CN1CC[C@]2(COCCN(Cc3nccs3)C2)C1.
What is the InChIKey of (5S)-2-[(1-methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane?
The InChIKey is APDPZKCBTHHQMM-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H25N5OS/c1-20-6-3-18-15(20)10-21-5-2-17(12-21)13-22(7-8-23-14-17)11-16-19-4-9-24-16/h3-4,6,9H,2,5,7-8,10-14H2,1H3/t17-/m0/s1.
What are the key properties of (5S)-2-[(1-methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane?
(5S)-2-[(1-methylimidazol-2-yl)methyl]-10-(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)-2-[(1-methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane is sourced from PubChem (CID 97472098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).