(1-methylimidazol-2-yl)-[4-(5-methyl-1,3-thiazole-2-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]methanone

C17H21N5O4S — CID 171318293

IUPAC(1-methylimidazol-2-yl)-[4-(5-methyl-1,3-thiazole-2-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]methanone
SMILESCc1cnc(C(=O)N2CCOC3(C2)CN(C(=O)c2nccn2C)CCO3)s1
InChIInChI=1S/C17H21N5O4S/c1-12-9-19-14(27-12)16(24)22-6-8-26-17(11-22)10-21(5-7-25-17)15(23)13-18-3-4-20(13)2/h3-4,9H,5-8,10-11H2,1-2H3
InChIKeyKQHWTGUWCHGQAZ-UHFFFAOYSA-N
MW391.45 g/mol
LogP0.53
Rot. Bonds2

About (1-methylimidazol-2-yl)-[4-(5-methyl-1,3-thiazole-2-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]methanone

(1-methylimidazol-2-yl)-[4-(5-methyl-1,3-thiazole-2-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]methanone (PubChem CID 171318293) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)-[4-(5-methyl-1,3-thiazole-2-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]methanone.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)-[4-(5-methyl-1,3-thiazole-2-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]methanone
PubChem CID171318293
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC Name(1-methylimidazol-2-yl)-[4-(5-methyl-1,3-thiazole-2-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]methanone
SMILESCc1cnc(C(=O)N2CCOC3(C2)CN(C(=O)c2nccn2C)CCO3)s1
InChIInChI=1S/C17H21N5O4S/c1-12-9-19-14(27-12)16(24)22-6-8-26-17(11-22)10-21(5-7-25-17)15(23)13-18-3-4-20(13)2/h3-4,9H,5-8,10-11H2,1-2H3
InChIKeyKQHWTGUWCHGQAZ-UHFFFAOYSA-N
XLogP0.53
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1-methylimidazol-2-yl)-[4-(5-methyl-1,3-thiazole-2-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)-[4-(5-methyl-1,3-thiazole-2-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]methanone?
The IUPAC name of (1-methylimidazol-2-yl)-[4-(5-methyl-1,3-thiazole-2-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]methanone (CID 171318293) is (1-methylimidazol-2-yl)-[4-(5-methyl-1,3-thiazole-2-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]methanone.
What is the SMILES notation for (1-methylimidazol-2-yl)-[4-(5-methyl-1,3-thiazole-2-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]methanone?
The canonical SMILES for (1-methylimidazol-2-yl)-[4-(5-methyl-1,3-thiazole-2-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]methanone is Cc1cnc(C(=O)N2CCOC3(C2)CN(C(=O)c2nccn2C)CCO3)s1.
What is the InChIKey of (1-methylimidazol-2-yl)-[4-(5-methyl-1,3-thiazole-2-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]methanone?
The InChIKey is KQHWTGUWCHGQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-12-9-19-14(27-12)16(24)22-6-8-26-17(11-22)10-21(5-7-25-17)15(23)13-18-3-4-20(13)2/h3-4,9H,5-8,10-11H2,1-2H3.
What are the key properties of (1-methylimidazol-2-yl)-[4-(5-methyl-1,3-thiazole-2-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]methanone?
(1-methylimidazol-2-yl)-[4-(5-methyl-1,3-thiazole-2-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]methanone has a molecular weight of 391.45 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl)-[4-(5-methyl-1,3-thiazole-2-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]methanone is sourced from PubChem (CID 171318293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).