[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

C14H23N5OS — CID 116671004

IUPAC[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCCNc1nc(N)c(C(=O)N2CCC3CCC(C2)N3C)s1
InChIInChI=1S/C14H23N5OS/c1-3-16-14-17-12(15)11(21-14)13(20)19-7-6-9-4-5-10(8-19)18(9)2/h9-10H,3-8,15H2,1-2H3,(H,16,17)
InChIKeyMOOUZXSLSPHFCX-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.47
Rot. Bonds3

About [4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (PubChem CID 116671004) has the molecular formula C14H23N5OS and a molecular weight of 309.44 g/mol. Its IUPAC name is [4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
PubChem CID116671004
Molecular FormulaC14H23N5OS
Molecular Weight309.44 g/mol
Exact Mass309.16
IUPAC Name[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCCNc1nc(N)c(C(=O)N2CCC3CCC(C2)N3C)s1
InChIInChI=1S/C14H23N5OS/c1-3-16-14-17-12(15)11(21-14)13(20)19-7-6-9-4-5-10(8-19)18(9)2/h9-10H,3-8,15H2,1-2H3,(H,16,17)
InChIKeyMOOUZXSLSPHFCX-UHFFFAOYSA-N
XLogP1.47
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The IUPAC name of [4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (CID 116671004) is [4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.
What is the SMILES notation for [4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The canonical SMILES for [4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is CCNc1nc(N)c(C(=O)N2CCC3CCC(C2)N3C)s1.
What is the InChIKey of [4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The InChIKey is MOOUZXSLSPHFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5OS/c1-3-16-14-17-12(15)11(21-14)13(20)19-7-6-9-4-5-10(8-19)18(9)2/h9-10H,3-8,15H2,1-2H3,(H,16,17).
What are the key properties of [4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone has a molecular weight of 309.44 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is sourced from PubChem (CID 116671004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).