1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

C16H25N3OS — CID 56878971

IUPAC1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
SMILESCc1ncsc1CCC(=O)N1CCC2(CCNCC2)CC1
InChIInChI=1S/C16H25N3OS/c1-13-14(21-12-18-13)2-3-15(20)19-10-6-16(7-11-19)4-8-17-9-5-16/h12,17H,2-11H2,1H3
InChIKeyRQMFQCBKFOFJQQ-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.38
Rot. Bonds3

About 1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one (PubChem CID 56878971) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
PubChem CID56878971
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
SMILESCc1ncsc1CCC(=O)N1CCC2(CCNCC2)CC1
InChIInChI=1S/C16H25N3OS/c1-13-14(21-12-18-13)2-3-15(20)19-10-6-16(7-11-19)4-8-17-9-5-16/h12,17H,2-11H2,1H3
InChIKeyRQMFQCBKFOFJQQ-UHFFFAOYSA-N
XLogP2.38
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
The IUPAC name of 1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one (CID 56878971) is 1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one.
What is the SMILES notation for 1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
The canonical SMILES for 1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one is Cc1ncsc1CCC(=O)N1CCC2(CCNCC2)CC1.
What is the InChIKey of 1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
The InChIKey is RQMFQCBKFOFJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-13-14(21-12-18-13)2-3-15(20)19-10-6-16(7-11-19)4-8-17-9-5-16/h12,17H,2-11H2,1H3.
What are the key properties of 1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one has a molecular weight of 307.46 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazaspiro[5.5]undecan-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one is sourced from PubChem (CID 56878971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).