[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(thiadiazol-4-yl)methanone

C16H21N5O2S2 — CID 131689193

IUPAC[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(thiadiazol-4-yl)methanone
SMILESCc1nc(CN2CCOC3(CCN(C(=O)c4csnn4)CC3)C2)cs1
InChIInChI=1S/C16H21N5O2S2/c1-12-17-13(9-24-12)8-20-6-7-23-16(11-20)2-4-21(5-3-16)15(22)14-10-25-19-18-14/h9-10H,2-8,11H2,1H3
InChIKeyIJLSORQRCIECEO-UHFFFAOYSA-N
MW379.51 g/mol
LogP1.81
Rot. Bonds3

About [4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(thiadiazol-4-yl)methanone

[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(thiadiazol-4-yl)methanone (PubChem CID 131689193) has the molecular formula C16H21N5O2S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is [4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(thiadiazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(thiadiazol-4-yl)methanone
PubChem CID131689193
Molecular FormulaC16H21N5O2S2
Molecular Weight379.51 g/mol
Exact Mass379.11
IUPAC Name[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(thiadiazol-4-yl)methanone
SMILESCc1nc(CN2CCOC3(CCN(C(=O)c4csnn4)CC3)C2)cs1
InChIInChI=1S/C16H21N5O2S2/c1-12-17-13(9-24-12)8-20-6-7-23-16(11-20)2-4-21(5-3-16)15(22)14-10-25-19-18-14/h9-10H,2-8,11H2,1H3
InChIKeyIJLSORQRCIECEO-UHFFFAOYSA-N
XLogP1.81
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(thiadiazol-4-yl)methanone?
The IUPAC name of [4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(thiadiazol-4-yl)methanone (CID 131689193) is [4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(thiadiazol-4-yl)methanone.
What is the SMILES notation for [4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(thiadiazol-4-yl)methanone?
The canonical SMILES for [4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(thiadiazol-4-yl)methanone is Cc1nc(CN2CCOC3(CCN(C(=O)c4csnn4)CC3)C2)cs1.
What is the InChIKey of [4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(thiadiazol-4-yl)methanone?
The InChIKey is IJLSORQRCIECEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S2/c1-12-17-13(9-24-12)8-20-6-7-23-16(11-20)2-4-21(5-3-16)15(22)14-10-25-19-18-14/h9-10H,2-8,11H2,1H3.
What are the key properties of [4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(thiadiazol-4-yl)methanone?
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(thiadiazol-4-yl)methanone has a molecular weight of 379.51 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(thiadiazol-4-yl)methanone is sourced from PubChem (CID 131689193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).