(4-methyl-1,3-oxazol-5-yl)-[8-(1,3-thiazol-5-ylmethyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone

C17H22N4O4S — CID 172884509

IUPAC(4-methyl-1,3-oxazol-5-yl)-[8-(1,3-thiazol-5-ylmethyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone
SMILESCc1ncoc1C(=O)N1CCOC2(CN(Cc3cncs3)CCCO2)C1
InChIInChI=1S/C17H22N4O4S/c1-13-15(23-11-19-13)16(22)21-4-6-25-17(10-21)9-20(3-2-5-24-17)8-14-7-18-12-26-14/h7,11-12H,2-6,8-10H2,1H3
InChIKeyNTEWSPDSDPBFNH-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.53
Rot. Bonds3

About (4-methyl-1,3-oxazol-5-yl)-[8-(1,3-thiazol-5-ylmethyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone

(4-methyl-1,3-oxazol-5-yl)-[8-(1,3-thiazol-5-ylmethyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone (PubChem CID 172884509) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is (4-methyl-1,3-oxazol-5-yl)-[8-(1,3-thiazol-5-ylmethyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone.

Molecular Properties

Compound Name(4-methyl-1,3-oxazol-5-yl)-[8-(1,3-thiazol-5-ylmethyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone
PubChem CID172884509
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name(4-methyl-1,3-oxazol-5-yl)-[8-(1,3-thiazol-5-ylmethyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone
SMILESCc1ncoc1C(=O)N1CCOC2(CN(Cc3cncs3)CCCO2)C1
InChIInChI=1S/C17H22N4O4S/c1-13-15(23-11-19-13)16(22)21-4-6-25-17(10-21)9-20(3-2-5-24-17)8-14-7-18-12-26-14/h7,11-12H,2-6,8-10H2,1H3
InChIKeyNTEWSPDSDPBFNH-UHFFFAOYSA-N
XLogP1.53
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,3-oxazol-5-yl)-[8-(1,3-thiazol-5-ylmethyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone?
The IUPAC name of (4-methyl-1,3-oxazol-5-yl)-[8-(1,3-thiazol-5-ylmethyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone (CID 172884509) is (4-methyl-1,3-oxazol-5-yl)-[8-(1,3-thiazol-5-ylmethyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone.
What is the SMILES notation for (4-methyl-1,3-oxazol-5-yl)-[8-(1,3-thiazol-5-ylmethyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone?
The canonical SMILES for (4-methyl-1,3-oxazol-5-yl)-[8-(1,3-thiazol-5-ylmethyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone is Cc1ncoc1C(=O)N1CCOC2(CN(Cc3cncs3)CCCO2)C1.
What is the InChIKey of (4-methyl-1,3-oxazol-5-yl)-[8-(1,3-thiazol-5-ylmethyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone?
The InChIKey is NTEWSPDSDPBFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-13-15(23-11-19-13)16(22)21-4-6-25-17(10-21)9-20(3-2-5-24-17)8-14-7-18-12-26-14/h7,11-12H,2-6,8-10H2,1H3.
What are the key properties of (4-methyl-1,3-oxazol-5-yl)-[8-(1,3-thiazol-5-ylmethyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone?
(4-methyl-1,3-oxazol-5-yl)-[8-(1,3-thiazol-5-ylmethyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone has a molecular weight of 378.45 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,3-oxazol-5-yl)-[8-(1,3-thiazol-5-ylmethyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone is sourced from PubChem (CID 172884509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).