(1-methylpyrazol-4-yl)-[10-(1,3-thiazol-5-ylmethyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]methanone

C16H21N5O3S — CID 171318422

IUPAC(1-methylpyrazol-4-yl)-[10-(1,3-thiazol-5-ylmethyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]methanone
SMILESCn1cc(C(=O)N2CCOC3(CN(Cc4cncs4)CCO3)C2)cn1
InChIInChI=1S/C16H21N5O3S/c1-19-8-13(6-18-19)15(22)21-3-5-24-16(11-21)10-20(2-4-23-16)9-14-7-17-12-25-14/h6-8,12H,2-5,9-11H2,1H3
InChIKeyJMEAKUUPSMEGIP-UHFFFAOYSA-N
MW363.44 g/mol
LogP0.58
Rot. Bonds3

About (1-methylpyrazol-4-yl)-[10-(1,3-thiazol-5-ylmethyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]methanone

(1-methylpyrazol-4-yl)-[10-(1,3-thiazol-5-ylmethyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]methanone (PubChem CID 171318422) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl)-[10-(1,3-thiazol-5-ylmethyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]methanone.

Molecular Properties

Compound Name(1-methylpyrazol-4-yl)-[10-(1,3-thiazol-5-ylmethyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]methanone
PubChem CID171318422
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name(1-methylpyrazol-4-yl)-[10-(1,3-thiazol-5-ylmethyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]methanone
SMILESCn1cc(C(=O)N2CCOC3(CN(Cc4cncs4)CCO3)C2)cn1
InChIInChI=1S/C16H21N5O3S/c1-19-8-13(6-18-19)15(22)21-3-5-24-16(11-21)10-20(2-4-23-16)9-14-7-17-12-25-14/h6-8,12H,2-5,9-11H2,1H3
InChIKeyJMEAKUUPSMEGIP-UHFFFAOYSA-N
XLogP0.58
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl)-[10-(1,3-thiazol-5-ylmethyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]methanone?
The IUPAC name of (1-methylpyrazol-4-yl)-[10-(1,3-thiazol-5-ylmethyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]methanone (CID 171318422) is (1-methylpyrazol-4-yl)-[10-(1,3-thiazol-5-ylmethyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]methanone.
What is the SMILES notation for (1-methylpyrazol-4-yl)-[10-(1,3-thiazol-5-ylmethyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]methanone?
The canonical SMILES for (1-methylpyrazol-4-yl)-[10-(1,3-thiazol-5-ylmethyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]methanone is Cn1cc(C(=O)N2CCOC3(CN(Cc4cncs4)CCO3)C2)cn1.
What is the InChIKey of (1-methylpyrazol-4-yl)-[10-(1,3-thiazol-5-ylmethyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]methanone?
The InChIKey is JMEAKUUPSMEGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-19-8-13(6-18-19)15(22)21-3-5-24-16(11-21)10-20(2-4-23-16)9-14-7-17-12-25-14/h6-8,12H,2-5,9-11H2,1H3.
What are the key properties of (1-methylpyrazol-4-yl)-[10-(1,3-thiazol-5-ylmethyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]methanone?
(1-methylpyrazol-4-yl)-[10-(1,3-thiazol-5-ylmethyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]methanone has a molecular weight of 363.44 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-4-yl)-[10-(1,3-thiazol-5-ylmethyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]methanone is sourced from PubChem (CID 171318422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).