[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(cyclohepten-1-yl)methanone

C13H18N2OS — CID 106655474

IUPAC[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(cyclohepten-1-yl)methanone
SMILESNCCc1nc(C(=O)C2=CCCCCC2)cs1
InChIInChI=1S/C13H18N2OS/c14-8-7-12-15-11(9-17-12)13(16)10-5-3-1-2-4-6-10/h5,9H,1-4,6-8,14H2
InChIKeyVSNKPTPENBJRLR-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.72
Rot. Bonds4

About [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(cyclohepten-1-yl)methanone

[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(cyclohepten-1-yl)methanone (PubChem CID 106655474) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(cyclohepten-1-yl)methanone.

Molecular Properties

Compound Name[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(cyclohepten-1-yl)methanone
PubChem CID106655474
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(cyclohepten-1-yl)methanone
SMILESNCCc1nc(C(=O)C2=CCCCCC2)cs1
InChIInChI=1S/C13H18N2OS/c14-8-7-12-15-11(9-17-12)13(16)10-5-3-1-2-4-6-10/h5,9H,1-4,6-8,14H2
InChIKeyVSNKPTPENBJRLR-UHFFFAOYSA-N
XLogP2.72
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-aminoethyl)-N-[2-(cyclopenten-1-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 106175458
cycloheptyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate
CID 66373299
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3,4-dihydro-2H-pyran-5-yl)methanone
CID 116585316
2-(2-aminoethyl)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 120624911
2-(2-aminoethyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 66375134
2-[2-[[2-(cyclohexen-1-yl)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373690
N,2-bis(2-aminoethyl)-1,3-thiazole-4-carboxamide
CID 66389522
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(2-methoxy-5-methylphenyl)methanone
CID 116585581
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 116585554
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1-methylpyrazol-3-yl)methanone
CID 103133297
3-amino-1-(cyclohepten-1-yl)propan-1-one
CID 106655124
2-(2-aminoethyl)-N-(cyclohexylmethyl)-N-cyclopropyl-1,3-thiazole-4-carboxamide
CID 66389102

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(cyclohepten-1-yl)methanone?
The IUPAC name of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(cyclohepten-1-yl)methanone (CID 106655474) is [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(cyclohepten-1-yl)methanone.
What is the SMILES notation for [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(cyclohepten-1-yl)methanone?
The canonical SMILES for [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(cyclohepten-1-yl)methanone is NCCc1nc(C(=O)C2=CCCCCC2)cs1.
What is the InChIKey of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(cyclohepten-1-yl)methanone?
The InChIKey is VSNKPTPENBJRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c14-8-7-12-15-11(9-17-12)13(16)10-5-3-1-2-4-6-10/h5,9H,1-4,6-8,14H2.
What are the key properties of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(cyclohepten-1-yl)methanone?
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(cyclohepten-1-yl)methanone has a molecular weight of 250.37 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(cyclohepten-1-yl)methanone is sourced from PubChem (CID 106655474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).