(3-methylimidazol-4-yl)-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone

C17H26N4O2S — CID 131891303

IUPAC(3-methylimidazol-4-yl)-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
SMILESCn1cncc1C(=O)N1CCOC2(CCN(C3CCSC3)CC2)C1
InChIInChI=1S/C17H26N4O2S/c1-19-13-18-10-15(19)16(22)21-7-8-23-17(12-21)3-5-20(6-4-17)14-2-9-24-11-14/h10,13-14H,2-9,11-12H2,1H3
InChIKeyYHGUJUQXGZUOHA-UHFFFAOYSA-N
MW350.49 g/mol
LogP1.23
Rot. Bonds2

About (3-methylimidazol-4-yl)-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone

(3-methylimidazol-4-yl)-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone (PubChem CID 131891303) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is (3-methylimidazol-4-yl)-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone.

Molecular Properties

Compound Name(3-methylimidazol-4-yl)-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
PubChem CID131891303
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC Name(3-methylimidazol-4-yl)-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
SMILESCn1cncc1C(=O)N1CCOC2(CCN(C3CCSC3)CC2)C1
InChIInChI=1S/C17H26N4O2S/c1-19-13-18-10-15(19)16(22)21-7-8-23-17(12-21)3-5-20(6-4-17)14-2-9-24-11-14/h10,13-14H,2-9,11-12H2,1H3
InChIKeyYHGUJUQXGZUOHA-UHFFFAOYSA-N
XLogP1.23
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-methylimidazol-4-yl)-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone?
The IUPAC name of (3-methylimidazol-4-yl)-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone (CID 131891303) is (3-methylimidazol-4-yl)-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone.
What is the SMILES notation for (3-methylimidazol-4-yl)-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone?
The canonical SMILES for (3-methylimidazol-4-yl)-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone is Cn1cncc1C(=O)N1CCOC2(CCN(C3CCSC3)CC2)C1.
What is the InChIKey of (3-methylimidazol-4-yl)-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone?
The InChIKey is YHGUJUQXGZUOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2S/c1-19-13-18-10-15(19)16(22)21-7-8-23-17(12-21)3-5-20(6-4-17)14-2-9-24-11-14/h10,13-14H,2-9,11-12H2,1H3.
What are the key properties of (3-methylimidazol-4-yl)-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone?
(3-methylimidazol-4-yl)-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone has a molecular weight of 350.49 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylimidazol-4-yl)-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone is sourced from PubChem (CID 131891303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).