(5R)-N-benzyl-N-(furan-2-ylmethyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine

C16H17IN2OS — CID 1024029

IUPAC(5R)-N-benzyl-N-(furan-2-ylmethyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine
SMILESIC[C@H]1CN=C(N(Cc2ccccc2)Cc2ccco2)S1
InChIInChI=1S/C16H17IN2OS/c17-9-15-10-18-16(21-15)19(12-14-7-4-8-20-14)11-13-5-2-1-3-6-13/h1-8,15H,9-12H2/t15-/m0/s1
InChIKeyLLBJQRBRQZLNRQ-HNNXBMFYSA-N
MW412.30 g/mol
LogP4.19
Rot. Bonds5

About (5R)-N-benzyl-N-(furan-2-ylmethyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine

(5R)-N-benzyl-N-(furan-2-ylmethyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine (PubChem CID 1024029) has the molecular formula C16H17IN2OS and a molecular weight of 412.30 g/mol. Its IUPAC name is (5R)-N-benzyl-N-(furan-2-ylmethyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine.

Molecular Properties

Compound Name(5R)-N-benzyl-N-(furan-2-ylmethyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine
PubChem CID1024029
Molecular FormulaC16H17IN2OS
Molecular Weight412.30 g/mol
Exact Mass412.01
IUPAC Name(5R)-N-benzyl-N-(furan-2-ylmethyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine
SMILESIC[C@H]1CN=C(N(Cc2ccccc2)Cc2ccco2)S1
InChIInChI=1S/C16H17IN2OS/c17-9-15-10-18-16(21-15)19(12-14-7-4-8-20-14)11-13-5-2-1-3-6-13/h1-8,15H,9-12H2/t15-/m0/s1
InChIKeyLLBJQRBRQZLNRQ-HNNXBMFYSA-N
XLogP4.19
TPSA28.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
CID 127037375
N-benzyl-N-(furan-2-ylmethyl)-3-methyl-1,2,4-thiadiazol-5-amine
CID 133428838
N,N-bis(furan-2-ylmethyl)-1-phenylmethanamine
CID 10825735
N-benzyl-N-(furan-2-ylmethyl)-6-propan-2-yloxypyridin-3-amine
CID 42691174
trans-(1S,2S)-N-benzyl-N-(furan-2-ylmethyl)-2-methylcyclopropane-1-carboxamide
CID 94823542
N-benzyl-N-(furan-2-ylmethyl)cyclopentanecarboxamide
CID 52894765
N-benzyl-N-(furan-2-ylmethyl)-1,4-dithiane-2-carboxamide
CID 112761172
5-(bromomethyl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 4694350
N-benzyl-N-(furan-2-ylmethyl)-2-phenylcyclopropane-1-carboxamide
CID 3873675
4-[[benzyl(furan-2-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025242
N-cyclopropyl-N-(furan-2-ylmethyl)benzamide
CID 47022966
N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 17338362

Frequently Asked Questions

What is the IUPAC name of (5R)-N-benzyl-N-(furan-2-ylmethyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine?
The IUPAC name of (5R)-N-benzyl-N-(furan-2-ylmethyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine (CID 1024029) is (5R)-N-benzyl-N-(furan-2-ylmethyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine.
What is the SMILES notation for (5R)-N-benzyl-N-(furan-2-ylmethyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine?
The canonical SMILES for (5R)-N-benzyl-N-(furan-2-ylmethyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine is IC[C@H]1CN=C(N(Cc2ccccc2)Cc2ccco2)S1.
What is the InChIKey of (5R)-N-benzyl-N-(furan-2-ylmethyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine?
The InChIKey is LLBJQRBRQZLNRQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17IN2OS/c17-9-15-10-18-16(21-15)19(12-14-7-4-8-20-14)11-13-5-2-1-3-6-13/h1-8,15H,9-12H2/t15-/m0/s1.
What are the key properties of (5R)-N-benzyl-N-(furan-2-ylmethyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine?
(5R)-N-benzyl-N-(furan-2-ylmethyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine has a molecular weight of 412.30 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-benzyl-N-(furan-2-ylmethyl)-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine is sourced from PubChem (CID 1024029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).