N-iodo-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)-N-(thiophen-3-ylmethyl)propan-1-amine

C19H17IN2O2S2 — CID 163896523

IUPACN-iodo-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)-N-(thiophen-3-ylmethyl)propan-1-amine
SMILESIN(CCCOc1cccc(-c2noc3ccsc23)c1)Cc1ccsc1
InChIInChI=1S/C19H17IN2O2S2/c20-22(12-14-5-9-25-13-14)7-2-8-23-16-4-1-3-15(11-16)18-19-17(24-21-18)6-10-26-19/h1,3-6,9-11,13H,2,7-8,12H2
InChIKeyQGCQIVIZJJMLLU-UHFFFAOYSA-N
MW496.40 g/mol
LogP6.24
Rot. Bonds8

About N-iodo-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)-N-(thiophen-3-ylmethyl)propan-1-amine

N-iodo-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)-N-(thiophen-3-ylmethyl)propan-1-amine (PubChem CID 163896523) has the molecular formula C19H17IN2O2S2 and a molecular weight of 496.40 g/mol. Its IUPAC name is N-iodo-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)-N-(thiophen-3-ylmethyl)propan-1-amine.

Molecular Properties

Compound NameN-iodo-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)-N-(thiophen-3-ylmethyl)propan-1-amine
PubChem CID163896523
Molecular FormulaC19H17IN2O2S2
Molecular Weight496.40 g/mol
Exact Mass495.98
IUPAC NameN-iodo-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)-N-(thiophen-3-ylmethyl)propan-1-amine
SMILESIN(CCCOc1cccc(-c2noc3ccsc23)c1)Cc1ccsc1
InChIInChI=1S/C19H17IN2O2S2/c20-22(12-14-5-9-25-13-14)7-2-8-23-16-4-1-3-15(11-16)18-19-17(24-21-18)6-10-26-19/h1,3-6,9-11,13H,2,7-8,12H2
InChIKeyQGCQIVIZJJMLLU-UHFFFAOYSA-N
XLogP6.24
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.40
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxyphenyl)thieno[2,3-d][1,2]oxazole
CID 14097241
(E)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)prop-1-en-1-ol
CID 71024267
N-(furan-2-ylmethyl)-2-methyl-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-1-amine;methanol
CID 142050450
3-[3-(aminomethyl)phenoxy]-N-methyl-N-(thiophen-3-ylmethyl)propan-1-amine
CID 43530781
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol
CID 58720284
4-[(2S)-1-(benzylamino)-2-methyl-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-yl]oxy-4-oxobut-2-enoic acid
CID 91067709
3-[4-[(2R)-2-hydroxy-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propyl]piperazin-1-yl]-1,2-benzoxazol-6-ol
CID 135456021
2-[3-(aminomethyl)phenoxy]-N-methyl-N-(thiophen-3-ylmethyl)ethanamine
CID 43530779
N-[2-(3-bromophenoxy)ethyl]-N-(thiophen-3-ylmethyl)cyclopropanamine
CID 63458323
5-[3-(2-thiophen-3-ylethoxy)phenyl]pentanoic acid
CID 139921995
N-[2-(3-fluorophenoxy)ethyl]-2-thiophen-3-ylethanamine
CID 55093367
3-(3-pent-4-enoxyphenyl)thiophene
CID 19086978

Frequently Asked Questions

What is the IUPAC name of N-iodo-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)-N-(thiophen-3-ylmethyl)propan-1-amine?
The IUPAC name of N-iodo-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)-N-(thiophen-3-ylmethyl)propan-1-amine (CID 163896523) is N-iodo-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)-N-(thiophen-3-ylmethyl)propan-1-amine.
What is the SMILES notation for N-iodo-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)-N-(thiophen-3-ylmethyl)propan-1-amine?
The canonical SMILES for N-iodo-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)-N-(thiophen-3-ylmethyl)propan-1-amine is IN(CCCOc1cccc(-c2noc3ccsc23)c1)Cc1ccsc1.
What is the InChIKey of N-iodo-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)-N-(thiophen-3-ylmethyl)propan-1-amine?
The InChIKey is QGCQIVIZJJMLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17IN2O2S2/c20-22(12-14-5-9-25-13-14)7-2-8-23-16-4-1-3-15(11-16)18-19-17(24-21-18)6-10-26-19/h1,3-6,9-11,13H,2,7-8,12H2.
What are the key properties of N-iodo-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)-N-(thiophen-3-ylmethyl)propan-1-amine?
N-iodo-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)-N-(thiophen-3-ylmethyl)propan-1-amine has a molecular weight of 496.40 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-iodo-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)-N-(thiophen-3-ylmethyl)propan-1-amine is sourced from PubChem (CID 163896523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).