N-[[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methyl]-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-1-amine

C18H27N3O2S — CID 164630629

IUPACN-[[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methyl]-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-1-amine
SMILESCc1ccc(-c2ncc(CNCCCN3CCCO[C@@H](C)C3)s2)o1
InChIInChI=1S/C18H27N3O2S/c1-14-5-6-17(23-14)18-20-12-16(24-18)11-19-7-3-8-21-9-4-10-22-15(2)13-21/h5-6,12,15,19H,3-4,7-11,13H2,1-2H3/t15-/m0/s1
InChIKeyGANCVRQKVKWGHX-HNNXBMFYSA-N
MW349.50 g/mol
LogP3.30
Rot. Bonds7

About N-[[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methyl]-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-1-amine

N-[[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methyl]-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-1-amine (PubChem CID 164630629) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is N-[[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methyl]-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methyl]-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-1-amine
PubChem CID164630629
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC NameN-[[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methyl]-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-1-amine
SMILESCc1ccc(-c2ncc(CNCCCN3CCCO[C@@H](C)C3)s2)o1
InChIInChI=1S/C18H27N3O2S/c1-14-5-6-17(23-14)18-20-12-16(24-18)11-19-7-3-8-21-9-4-10-22-15(2)13-21/h5-6,12,15,19H,3-4,7-11,13H2,1-2H3/t15-/m0/s1
InChIKeyGANCVRQKVKWGHX-HNNXBMFYSA-N
XLogP3.30
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methyl]-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-1-amine?
The IUPAC name of N-[[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methyl]-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-1-amine (CID 164630629) is N-[[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methyl]-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-1-amine.
What is the SMILES notation for N-[[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methyl]-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-1-amine?
The canonical SMILES for N-[[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methyl]-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-1-amine is Cc1ccc(-c2ncc(CNCCCN3CCCO[C@@H](C)C3)s2)o1.
What is the InChIKey of N-[[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methyl]-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-1-amine?
The InChIKey is GANCVRQKVKWGHX-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-14-5-6-17(23-14)18-20-12-16(24-18)11-19-7-3-8-21-9-4-10-22-15(2)13-21/h5-6,12,15,19H,3-4,7-11,13H2,1-2H3/t15-/m0/s1.
What are the key properties of N-[[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methyl]-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-1-amine?
N-[[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methyl]-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-1-amine has a molecular weight of 349.50 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methyl]-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-1-amine is sourced from PubChem (CID 164630629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).