1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-(1-methylimidazol-2-yl)propan-1-one

C11H14N4OS — CID 114533295

IUPAC1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-(1-methylimidazol-2-yl)propan-1-one
SMILESCn1ccnc1CCC(=O)c1csc(CN)n1
InChIInChI=1S/C11H14N4OS/c1-15-5-4-13-10(15)3-2-9(16)8-7-17-11(6-12)14-8/h4-5,7H,2-3,6,12H2,1H3
InChIKeyXDDKWSHOBNFLIQ-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.15
Rot. Bonds5

About 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-(1-methylimidazol-2-yl)propan-1-one

1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-(1-methylimidazol-2-yl)propan-1-one (PubChem CID 114533295) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-(1-methylimidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-(1-methylimidazol-2-yl)propan-1-one
PubChem CID114533295
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-(1-methylimidazol-2-yl)propan-1-one
SMILESCn1ccnc1CCC(=O)c1csc(CN)n1
InChIInChI=1S/C11H14N4OS/c1-15-5-4-13-10(15)3-2-9(16)8-7-17-11(6-12)14-8/h4-5,7H,2-3,6,12H2,1H3
InChIKeyXDDKWSHOBNFLIQ-UHFFFAOYSA-N
XLogP1.15
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-aminoethyl)-N-[(1-methylimidazol-2-yl)methyl]-1,3-thiazole-4-carboxamide
CID 66390133
1-(3-chloro-4-methylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 103407961
1-(4-aminophenyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114533179
3-(1-methylimidazol-2-yl)-1-(2,4,6-trimethylphenyl)propan-1-one
CID 115811872
1-(4,5-dimethylthiophen-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 115811807
1-(2,6-dimethyl-3-pyridinyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 105133820
3-(1-methylimidazol-2-yl)-1-(1H-1,2,4-triazol-5-yl)propan-1-one
CID 114529531
1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103023866
[1-[2-(1-methylimidazol-2-yl)ethyl]imidazol-2-yl]methanamine
CID 114528906
4-hydroxy-1-(1-methylimidazol-2-yl)pentan-3-one
CID 103451481
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methylpentan-1-one
CID 116585114
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 116585161

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-(1-methylimidazol-2-yl)propan-1-one?
The IUPAC name of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-(1-methylimidazol-2-yl)propan-1-one (CID 114533295) is 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-(1-methylimidazol-2-yl)propan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-(1-methylimidazol-2-yl)propan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-(1-methylimidazol-2-yl)propan-1-one is Cn1ccnc1CCC(=O)c1csc(CN)n1.
What is the InChIKey of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-(1-methylimidazol-2-yl)propan-1-one?
The InChIKey is XDDKWSHOBNFLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-15-5-4-13-10(15)3-2-9(16)8-7-17-11(6-12)14-8/h4-5,7H,2-3,6,12H2,1H3.
What are the key properties of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-(1-methylimidazol-2-yl)propan-1-one?
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-(1-methylimidazol-2-yl)propan-1-one has a molecular weight of 250.33 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-(1-methylimidazol-2-yl)propan-1-one is sourced from PubChem (CID 114533295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).